16-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-19,22,23-triazapentacyclo[16.5.2.12,6.012,17.021,24]hexacosa-1(23),2(26),3,5,12(17),13,15,18,20,24-decaene

C27H26FN5O2 — CID 172516165

IUPAC16-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-19,22,23-triazapentacyclo[16.5.2.12,6.012,17.021,24]hexacosa-1(23),2(26),3,5,12(17),13,15,18,20,24-decaene
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc2cc1OCCCOc1cccc(F)c1-c1cc3c-2n[nH]c3cn1
InChIInChI=1S/C27H26FN5O2/c1-32-14-18-11-17(32)15-33(18)23-7-6-16-10-25(23)35-9-3-8-34-24-5-2-4-20(28)26(24)21-12-19-22(13-29-21)30-31-27(16)19/h2,4-7,10,12-13,17-18H,3,8-9,11,14-15H2,1H3,(H,30,31)/t17-,18-/m0/s1
InChIKeyIEGUMOQKGLLLRV-ROUUACIJSA-N
MW471.54 g/mol
LogP4.49
Rot. Bonds1

About 16-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-19,22,23-triazapentacyclo[16.5.2.12,6.012,17.021,24]hexacosa-1(23),2(26),3,5,12(17),13,15,18,20,24-decaene

16-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-19,22,23-triazapentacyclo[16.5.2.12,6.012,17.021,24]hexacosa-1(23),2(26),3,5,12(17),13,15,18,20,24-decaene (PubChem CID 172516165) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is 16-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-19,22,23-triazapentacyclo[16.5.2.12,6.012,17.021,24]hexacosa-1(23),2(26),3,5,12(17),13,15,18,20,24-decaene.

Molecular Properties

Compound Name16-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-19,22,23-triazapentacyclo[16.5.2.12,6.012,17.021,24]hexacosa-1(23),2(26),3,5,12(17),13,15,18,20,24-decaene
PubChem CID172516165
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC Name16-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-19,22,23-triazapentacyclo[16.5.2.12,6.012,17.021,24]hexacosa-1(23),2(26),3,5,12(17),13,15,18,20,24-decaene
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc2cc1OCCCOc1cccc(F)c1-c1cc3c-2n[nH]c3cn1
InChIInChI=1S/C27H26FN5O2/c1-32-14-18-11-17(32)15-33(18)23-7-6-16-10-25(23)35-9-3-8-34-24-5-2-4-20(28)26(24)21-12-19-22(13-29-21)30-31-27(16)19/h2,4-7,10,12-13,17-18H,3,8-9,11,14-15H2,1H3,(H,30,31)/t17-,18-/m0/s1
InChIKeyIEGUMOQKGLLLRV-ROUUACIJSA-N
XLogP4.49
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 16-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-19,22,23-triazapentacyclo[16.5.2.12,6.012,17.021,24]hexacosa-1(23),2(26),3,5,12(17),13,15,18,20,24-decaene with MolForge

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Related Compounds

17-fluoro-5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene
CID 172516074
17-fluoro-5-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene
CID 172516177
15-fluoro-5-(4-methylpiperazin-1-yl)-7,10-dioxa-18,21,22-triazapentacyclo[15.5.2.12,6.011,16.020,23]pentacosa-1(22),2(25),3,5,11(16),12,14,17,19,23-decaene
CID 172516111
17-fluoro-5-(4-methylpiperazin-1-yl)-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene
CID 172516088
18-fluoro-5-(4-methylpiperazin-1-yl)-7,13-dioxa-10,21,24,25-tetrazapentacyclo[18.5.2.12,6.014,19.023,26]octacosa-1(25),2(28),3,5,14(19),15,17,20,22,26-decaene
CID 172516178
17-fluoro-8-methyl-5-(4-methylpiperazin-1-yl)-12-oxa-8,20,23,24-tetrazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene
CID 172516174
7-(17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-5-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 172516203
14-fluoro-9-oxa-1,6,20,21,33-pentazaheptacyclo[21.5.3.216,19.02,4.010,15.018,22.026,30]tritriaconta-10(15),11,13,16(33),17,19(32),21,23(31),24,26(30)-decaene
CID 172516192
19-fluoro-12,12-dimethyl-4-(1-methylpyrazol-4-yl)-10,14-dioxa-7,22,25,26-tetrazahexacyclo[19.5.2.12,6.17,11.015,20.024,27]triaconta-1(26),2(30),3,5,15(20),16,18,21,23,27-decaene
CID 172516231
[3-(dimethylamino)azetidin-1-yl]-[4-[3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methanone
CID 166810171
5-(3-fluoro-2-pyridinyl)-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indazole-6-carbonitrile
CID 166809799
3-(1-tert-butylpyrazol-4-yl)-5-(2,6-difluorophenyl)-1H-pyrazolo[3,4-c]pyridine
CID 167319699

Frequently Asked Questions

What is the IUPAC name of 16-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-19,22,23-triazapentacyclo[16.5.2.12,6.012,17.021,24]hexacosa-1(23),2(26),3,5,12(17),13,15,18,20,24-decaene?
The IUPAC name of 16-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-19,22,23-triazapentacyclo[16.5.2.12,6.012,17.021,24]hexacosa-1(23),2(26),3,5,12(17),13,15,18,20,24-decaene (CID 172516165) is 16-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-19,22,23-triazapentacyclo[16.5.2.12,6.012,17.021,24]hexacosa-1(23),2(26),3,5,12(17),13,15,18,20,24-decaene.
What is the SMILES notation for 16-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-19,22,23-triazapentacyclo[16.5.2.12,6.012,17.021,24]hexacosa-1(23),2(26),3,5,12(17),13,15,18,20,24-decaene?
The canonical SMILES for 16-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-19,22,23-triazapentacyclo[16.5.2.12,6.012,17.021,24]hexacosa-1(23),2(26),3,5,12(17),13,15,18,20,24-decaene is CN1C[C@@H]2C[C@H]1CN2c1ccc2cc1OCCCOc1cccc(F)c1-c1cc3c-2n[nH]c3cn1.
What is the InChIKey of 16-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-19,22,23-triazapentacyclo[16.5.2.12,6.012,17.021,24]hexacosa-1(23),2(26),3,5,12(17),13,15,18,20,24-decaene?
The InChIKey is IEGUMOQKGLLLRV-ROUUACIJSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-32-14-18-11-17(32)15-33(18)23-7-6-16-10-25(23)35-9-3-8-34-24-5-2-4-20(28)26(24)21-12-19-22(13-29-21)30-31-27(16)19/h2,4-7,10,12-13,17-18H,3,8-9,11,14-15H2,1H3,(H,30,31)/t17-,18-/m0/s1.
What are the key properties of 16-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-19,22,23-triazapentacyclo[16.5.2.12,6.012,17.021,24]hexacosa-1(23),2(26),3,5,12(17),13,15,18,20,24-decaene?
16-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-19,22,23-triazapentacyclo[16.5.2.12,6.012,17.021,24]hexacosa-1(23),2(26),3,5,12(17),13,15,18,20,24-decaene has a molecular weight of 471.54 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-19,22,23-triazapentacyclo[16.5.2.12,6.012,17.021,24]hexacosa-1(23),2(26),3,5,12(17),13,15,18,20,24-decaene is sourced from PubChem (CID 172516165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).