(9S)-5-chloro-3-fluoro-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;(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(9S,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-fluoro-7-oxa-10,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene

C83H92ClF4N23O4 — CID 161140913

IUPAC(9S)-5-chloro-3-fluoro-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;(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(9S,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-fluoro-7-oxa-10,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene
SMILESCN1CCN2C[C@H]3CCCN3C[C@H]2COc2ccc(F)c(c2)-c2cnn3ccc1nc23.Fc1cc(Cl)c2cc1-c1cnn3ccc(nc13)NCCN1CCC[C@H]1CO2.Fc1ccc2cc1-c1cnn3ccc(nc13)NCCN1CCNC[C@H](C1)O2.Fc1ccc2cc1-c1cnn3ccc(nc13)NCCN1C[C@H]3CCCN3C[C@H]1CO2
InChIInChI=1S/C23H27FN6O.C22H25FN6O.C19H19ClFN5O.C19H21FN6O/c1-27-9-10-29-13-16-3-2-7-28(16)14-17(29)15-31-18-4-5-21(24)19(11-18)20-12-25-30-8-6-22(27)26-23(20)30;23-20-4-3-17-10-18(20)19-11-25-29-8-5-21(26-22(19)29)24-6-9-28-12-15-2-1-7-27(15)13-16(28)14-30-17;20-15-9-16(21)13-8-17(15)27-11-12-2-1-5-25(12)7-4-22-18-3-6-26-19(24-18)14(13)10-23-26;20-17-2-1-13-9-15(17)16-11-23-26-6-3-18(24-19(16)26)22-5-8-25-7-4-21-10-14(12-25)27-13/h4-6,8,11-12,16-17H,2-3,7,9-10,13-15H2,1H3;3-5,8,10-11,15-16H,1-2,6-7,9,12-14H2,(H,24,26);3,6,8-10,12H,1-2,4-5,7,11H2,(H,22,24);1-3,6,9,11,14,21H,4-5,7-8,10,12H2,(H,22,24)/t16-,17+;15-,16+;12-;14-/m1101/s1
InChIKeyUNKVYGOLMWDBOW-DDJJFUKGSA-N
MW1587.25 g/mol
LogP10.07
Rot. Bonds

About (9S)-5-chloro-3-fluoro-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;(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(9S,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-fluoro-7-oxa-10,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene

(9S)-5-chloro-3-fluoro-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;(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(9S,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-fluoro-7-oxa-10,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene (PubChem CID 161140913) has the molecular formula C83H92ClF4N23O4 and a molecular weight of 1587.25 g/mol. Its IUPAC name is (9S)-5-chloro-3-fluoro-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;(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(9S,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-fluoro-7-oxa-10,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene.

Molecular Properties

Compound Name(9S)-5-chloro-3-fluoro-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;(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(9S,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-fluoro-7-oxa-10,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene
PubChem CID161140913
Molecular FormulaC83H92ClF4N23O4
Molecular Weight1587.25 g/mol
Exact Mass1585.73
IUPAC Name(9S)-5-chloro-3-fluoro-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;(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(9S,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-fluoro-7-oxa-10,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene
SMILESCN1CCN2C[C@H]3CCCN3C[C@H]2COc2ccc(F)c(c2)-c2cnn3ccc1nc23.Fc1cc(Cl)c2cc1-c1cnn3ccc(nc13)NCCN1CCC[C@H]1CO2.Fc1ccc2cc1-c1cnn3ccc(nc13)NCCN1CCNC[C@H](C1)O2.Fc1ccc2cc1-c1cnn3ccc(nc13)NCCN1C[C@H]3CCCN3C[C@H]1CO2
InChIInChI=1S/C23H27FN6O.C22H25FN6O.C19H19ClFN5O.C19H21FN6O/c1-27-9-10-29-13-16-3-2-7-28(16)14-17(29)15-31-18-4-5-21(24)19(11-18)20-12-25-30-8-6-22(27)26-23(20)30;23-20-4-3-17-10-18(20)19-11-25-29-8-5-21(26-22(19)29)24-6-9-28-12-15-2-1-7-27(15)13-16(28)14-30-17;20-15-9-16(21)13-8-17(15)27-11-12-2-1-5-25(12)7-4-22-18-3-6-26-19(24-18)14(13)10-23-26;20-17-2-1-13-9-15(17)16-11-23-26-6-3-18(24-19(16)26)22-5-8-25-7-4-21-10-14(12-25)27-13/h4-6,8,11-12,16-17H,2-3,7,9-10,13-15H2,1H3;3-5,8,10-11,15-16H,1-2,6-7,9,12-14H2,(H,24,26);3,6,8-10,12H,1-2,4-5,7,11H2,(H,22,24);1-3,6,9,11,14,21H,4-5,7-8,10,12H2,(H,22,24)/t16-,17+;15-,16+;12-;14-/m1101/s1
InChIKeyUNKVYGOLMWDBOW-DDJJFUKGSA-N
XLogP10.07
TPSA228.48 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001587.25
LogP ≤ 510.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Analyze (9S)-5-chloro-3-fluoro-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;(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(9S,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-fluoro-7-oxa-10,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-chloro-3-fluoro-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;(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(9S,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-fluoro-7-oxa-10,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene?
The IUPAC name of (9S)-5-chloro-3-fluoro-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;(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(9S,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-fluoro-7-oxa-10,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene (CID 161140913) is (9S)-5-chloro-3-fluoro-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;(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(9S,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-fluoro-7-oxa-10,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene.
What is the SMILES notation for (9S)-5-chloro-3-fluoro-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;(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(9S,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-fluoro-7-oxa-10,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene?
The canonical SMILES for (9S)-5-chloro-3-fluoro-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;(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(9S,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-fluoro-7-oxa-10,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene is CN1CCN2C[C@H]3CCCN3C[C@H]2COc2ccc(F)c(c2)-c2cnn3ccc1nc23.Fc1cc(Cl)c2cc1-c1cnn3ccc(nc13)NCCN1CCC[C@H]1CO2.Fc1ccc2cc1-c1cnn3ccc(nc13)NCCN1CCNC[C@H](C1)O2.Fc1ccc2cc1-c1cnn3ccc(nc13)NCCN1C[C@H]3CCCN3C[C@H]1CO2.
What is the InChIKey of (9S)-5-chloro-3-fluoro-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;(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(9S,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-fluoro-7-oxa-10,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene?
The InChIKey is UNKVYGOLMWDBOW-DDJJFUKGSA-N. The full InChI is InChI=1S/C23H27FN6O.C22H25FN6O.C19H19ClFN5O.C19H21FN6O/c1-27-9-10-29-13-16-3-2-7-28(16)14-17(29)15-31-18-4-5-21(24)19(11-18)20-12-25-30-8-6-22(27)26-23(20)30;23-20-4-3-17-10-18(20)19-11-25-29-8-5-21(26-22(19)29)24-6-9-28-12-15-2-1-7-27(15)13-16(28)14-30-17;20-15-9-16(21)13-8-17(15)27-11-12-2-1-5-25(12)7-4-22-18-3-6-26-19(24-18)14(13)10-23-26;20-17-2-1-13-9-15(17)16-11-23-26-6-3-18(24-19(16)26)22-5-8-25-7-4-21-10-14(12-25)27-13/h4-6,8,11-12,16-17H,2-3,7,9-10,13-15H2,1H3;3-5,8,10-11,15-16H,1-2,6-7,9,12-14H2,(H,24,26);3,6,8-10,12H,1-2,4-5,7,11H2,(H,22,24);1-3,6,9,11,14,21H,4-5,7-8,10,12H2,(H,22,24)/t16-,17+;15-,16+;12-;14-/m1101/s1.
What are the key properties of (9S)-5-chloro-3-fluoro-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;(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(9S,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-fluoro-7-oxa-10,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene?
(9S)-5-chloro-3-fluoro-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;(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(9S,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-fluoro-7-oxa-10,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene has a molecular weight of 1587.25 g/mol, XLogP of 10.07, 0 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-chloro-3-fluoro-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;(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(9S,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-fluoro-7-oxa-10,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene is sourced from PubChem (CID 161140913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).