3-fluoro-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;3-fluoro-7,10,14,18,19,22-hexazapentacyclo[13.5.2.210,13.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;3-fluoro-7,11,14,18,19,22-hexazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;(9S)-3-fluoro-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene;(9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene

C96H107F4N29O — CID 158485904

IUPAC3-fluoro-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;3-fluoro-7,10,14,18,19,22-hexazapentacyclo[13.5.2.210,13.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;3-fluoro-7,11,14,18,19,22-hexazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;(9S)-3-fluoro-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene;(9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)NC1CCN(CCN2)CC1.Fc1ccc2cc1-c1cnn3ccc(nc13)NCCC1CCCN1CCN2.Fc1ccc2cc1-c1cnn3ccc(nc13)NCCN1CCC(CC1)N2.Fc1ccc2cc1-c1cnn3ccc(nc13)NCCN1CCC[C@H]1CN2.c1cc2cc(c1)-c1cnn3ccc(nc13)NCCN1CCC[C@H]1CO2
InChIInChI=1S/C20H23FN6.3C19H21FN6.C19H21N5O/c21-18-4-3-14-12-16(18)17-13-24-27-10-6-19(25-20(17)27)23-7-5-15-2-1-9-26(15)11-8-22-14;20-17-2-1-14-11-15(17)16-12-22-26-9-5-18(24-19(16)26)21-6-10-25-7-3-13(23-14)4-8-25;20-17-2-1-14-11-15(17)16-12-22-26-9-5-18(24-19(16)26)23-13-3-7-25(8-4-13)10-6-21-14;20-17-4-3-13-10-15(17)16-12-23-26-8-5-18(24-19(16)26)21-6-9-25-7-1-2-14(25)11-22-13;1-3-14-11-16(5-1)25-13-15-4-2-8-23(15)10-7-20-18-6-9-24-19(22-18)17(14)12-21-24/h3-4,6,10,12-13,15,22H,1-2,5,7-9,11H2,(H,23,25);1-2,5,9,11-13,23H,3-4,6-8,10H2,(H,21,24);1-2,5,9,11-13,21H,3-4,6-8,10H2,(H,23,24);3-5,8,10,12,14,22H,1-2,6-7,9,11H2,(H,21,24);1,3,5-6,9,11-12,15H,2,4,7-8,10,13H2,(H,20,22)/t;;;14-;15-/m...00/s1
InChIKeyHICBJNMNVLXCRU-AWCQGIQVSA-N
MW1759.11 g/mol
LogP14.40
Rot. Bonds

About 3-fluoro-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;3-fluoro-7,10,14,18,19,22-hexazapentacyclo[13.5.2.210,13.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;3-fluoro-7,11,14,18,19,22-hexazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;(9S)-3-fluoro-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene;(9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene

3-fluoro-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;3-fluoro-7,10,14,18,19,22-hexazapentacyclo[13.5.2.210,13.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;3-fluoro-7,11,14,18,19,22-hexazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;(9S)-3-fluoro-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene;(9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene (PubChem CID 158485904) has the molecular formula C96H107F4N29O and a molecular weight of 1759.11 g/mol. Its IUPAC name is 3-fluoro-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;3-fluoro-7,10,14,18,19,22-hexazapentacyclo[13.5.2.210,13.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;3-fluoro-7,11,14,18,19,22-hexazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;(9S)-3-fluoro-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene;(9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene.

Molecular Properties

Compound Name3-fluoro-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;3-fluoro-7,10,14,18,19,22-hexazapentacyclo[13.5.2.210,13.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;3-fluoro-7,11,14,18,19,22-hexazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;(9S)-3-fluoro-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene;(9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
PubChem CID158485904
Molecular FormulaC96H107F4N29O
Molecular Weight1759.11 g/mol
Exact Mass1757.91
IUPAC Name3-fluoro-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;3-fluoro-7,10,14,18,19,22-hexazapentacyclo[13.5.2.210,13.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;3-fluoro-7,11,14,18,19,22-hexazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;(9S)-3-fluoro-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene;(9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)NC1CCN(CCN2)CC1.Fc1ccc2cc1-c1cnn3ccc(nc13)NCCC1CCCN1CCN2.Fc1ccc2cc1-c1cnn3ccc(nc13)NCCN1CCC(CC1)N2.Fc1ccc2cc1-c1cnn3ccc(nc13)NCCN1CCC[C@H]1CN2.c1cc2cc(c1)-c1cnn3ccc(nc13)NCCN1CCC[C@H]1CO2
InChIInChI=1S/C20H23FN6.3C19H21FN6.C19H21N5O/c21-18-4-3-14-12-16(18)17-13-24-27-10-6-19(25-20(17)27)23-7-5-15-2-1-9-26(15)11-8-22-14;20-17-2-1-14-11-15(17)16-12-22-26-9-5-18(24-19(16)26)21-6-10-25-7-3-13(23-14)4-8-25;20-17-2-1-14-11-15(17)16-12-22-26-9-5-18(24-19(16)26)23-13-3-7-25(8-4-13)10-6-21-14;20-17-4-3-13-10-15(17)16-12-23-26-8-5-18(24-19(16)26)21-6-9-25-7-1-2-14(25)11-22-13;1-3-14-11-16(5-1)25-13-15-4-2-8-23(15)10-7-20-18-6-9-24-19(22-18)17(14)12-21-24/h3-4,6,10,12-13,15,22H,1-2,5,7-9,11H2,(H,23,25);1-2,5,9,11-13,23H,3-4,6-8,10H2,(H,21,24);1-2,5,9,11-13,21H,3-4,6-8,10H2,(H,23,24);3-5,8,10,12,14,22H,1-2,6-7,9,11H2,(H,21,24);1,3,5-6,9,11-12,15H,2,4,7-8,10,13H2,(H,20,22)/t;;;14-;15-/m...00/s1
InChIKeyHICBJNMNVLXCRU-AWCQGIQVSA-N
XLogP14.40
TPSA284.65 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001759.11
LogP ≤ 514.40
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Analyze 3-fluoro-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;3-fluoro-7,10,14,18,19,22-hexazapentacyclo[13.5.2.210,13.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;3-fluoro-7,11,14,18,19,22-hexazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;(9S)-3-fluoro-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene;(9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;3-fluoro-7,10,14,18,19,22-hexazapentacyclo[13.5.2.210,13.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;3-fluoro-7,11,14,18,19,22-hexazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;(9S)-3-fluoro-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene;(9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene?
The IUPAC name of 3-fluoro-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;3-fluoro-7,10,14,18,19,22-hexazapentacyclo[13.5.2.210,13.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;3-fluoro-7,11,14,18,19,22-hexazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;(9S)-3-fluoro-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene;(9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene (CID 158485904) is 3-fluoro-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;3-fluoro-7,10,14,18,19,22-hexazapentacyclo[13.5.2.210,13.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;3-fluoro-7,11,14,18,19,22-hexazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;(9S)-3-fluoro-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene;(9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene.
What is the SMILES notation for 3-fluoro-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;3-fluoro-7,10,14,18,19,22-hexazapentacyclo[13.5.2.210,13.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;3-fluoro-7,11,14,18,19,22-hexazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;(9S)-3-fluoro-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene;(9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene?
The canonical SMILES for 3-fluoro-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;3-fluoro-7,10,14,18,19,22-hexazapentacyclo[13.5.2.210,13.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;3-fluoro-7,11,14,18,19,22-hexazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;(9S)-3-fluoro-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene;(9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene is Fc1ccc2cc1-c1cnn3ccc(nc13)NC1CCN(CCN2)CC1.Fc1ccc2cc1-c1cnn3ccc(nc13)NCCC1CCCN1CCN2.Fc1ccc2cc1-c1cnn3ccc(nc13)NCCN1CCC(CC1)N2.Fc1ccc2cc1-c1cnn3ccc(nc13)NCCN1CCC[C@H]1CN2.c1cc2cc(c1)-c1cnn3ccc(nc13)NCCN1CCC[C@H]1CO2.
What is the InChIKey of 3-fluoro-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;3-fluoro-7,10,14,18,19,22-hexazapentacyclo[13.5.2.210,13.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;3-fluoro-7,11,14,18,19,22-hexazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;(9S)-3-fluoro-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene;(9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene?
The InChIKey is HICBJNMNVLXCRU-AWCQGIQVSA-N. The full InChI is InChI=1S/C20H23FN6.3C19H21FN6.C19H21N5O/c21-18-4-3-14-12-16(18)17-13-24-27-10-6-19(25-20(17)27)23-7-5-15-2-1-9-26(15)11-8-22-14;20-17-2-1-14-11-15(17)16-12-22-26-9-5-18(24-19(16)26)21-6-10-25-7-3-13(23-14)4-8-25;20-17-2-1-14-11-15(17)16-12-22-26-9-5-18(24-19(16)26)23-13-3-7-25(8-4-13)10-6-21-14;20-17-4-3-13-10-15(17)16-12-23-26-8-5-18(24-19(16)26)21-6-9-25-7-1-2-14(25)11-22-13;1-3-14-11-16(5-1)25-13-15-4-2-8-23(15)10-7-20-18-6-9-24-19(22-18)17(14)12-21-24/h3-4,6,10,12-13,15,22H,1-2,5,7-9,11H2,(H,23,25);1-2,5,9,11-13,23H,3-4,6-8,10H2,(H,21,24);1-2,5,9,11-13,21H,3-4,6-8,10H2,(H,23,24);3-5,8,10,12,14,22H,1-2,6-7,9,11H2,(H,21,24);1,3,5-6,9,11-12,15H,2,4,7-8,10,13H2,(H,20,22)/t;;;14-;15-/m...00/s1.
What are the key properties of 3-fluoro-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;3-fluoro-7,10,14,18,19,22-hexazapentacyclo[13.5.2.210,13.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;3-fluoro-7,11,14,18,19,22-hexazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;(9S)-3-fluoro-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene;(9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene?
3-fluoro-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;3-fluoro-7,10,14,18,19,22-hexazapentacyclo[13.5.2.210,13.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;3-fluoro-7,11,14,18,19,22-hexazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;(9S)-3-fluoro-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene;(9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene has a molecular weight of 1759.11 g/mol, XLogP of 14.40, 0 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;3-fluoro-7,10,14,18,19,22-hexazapentacyclo[13.5.2.210,13.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;3-fluoro-7,11,14,18,19,22-hexazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene;(9S)-3-fluoro-7,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene;(9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene is sourced from PubChem (CID 158485904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).