19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyrazin-2-yloxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

C31H33FN4O3 — CID 16722796

IUPAC19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyrazin-2-yloxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
SMILESCC(C)C1CCn2c(c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(Oc3cnccn3)cc2N1
InChIInChI=1S/C31H33FN4O3/c1-18(2)25-11-14-36-27-15-19(31(37)38)7-9-23(27)29(21-5-3-4-6-24(21)32)30(36)22-10-8-20(16-26(22)35-25)39-28-17-33-12-13-34-28/h7-10,12-13,15-18,21,24-25,35H,3-6,11,14H2,1-2H3,(H,37,38)/t21?,24-,25?/m0/s1
InChIKeyGUYNFRUXCRBHGC-QNVARPAVSA-N
MW528.63 g/mol
LogP7.42
Rot. Bonds5

About 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyrazin-2-yloxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyrazin-2-yloxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 16722796) has the molecular formula C31H33FN4O3 and a molecular weight of 528.63 g/mol. Its IUPAC name is 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyrazin-2-yloxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid.

Molecular Properties

Compound Name19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyrazin-2-yloxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
PubChem CID16722796
Molecular FormulaC31H33FN4O3
Molecular Weight528.63 g/mol
Exact Mass528.25
IUPAC Name19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyrazin-2-yloxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
SMILESCC(C)C1CCn2c(c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(Oc3cnccn3)cc2N1
InChIInChI=1S/C31H33FN4O3/c1-18(2)25-11-14-36-27-15-19(31(37)38)7-9-23(27)29(21-5-3-4-6-24(21)32)30(36)22-10-8-20(16-26(22)35-25)39-28-17-33-12-13-34-28/h7-10,12-13,15-18,21,24-25,35H,3-6,11,14H2,1-2H3,(H,37,38)/t21?,24-,25?/m0/s1
InChIKeyGUYNFRUXCRBHGC-QNVARPAVSA-N
XLogP7.42
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyrazin-2-yloxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

14-Cyclohexyl-7-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 11614574
14-Cyclohexyl-7-(methylamino)-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994369
7-[(2-Aminoethyl)amino]-14-cyclohexyl-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994371
14-Cyclohexyl-7-{[2-(dimethylamino)ethyl]amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994445
14-Cyclohexyl-7-{[3-(dimethylamino)propyl]amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994446
14-Cyclohexyl-7-{methyl[2-(methylamino)ethyl]amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994521
14-Cyclohexyl-7-{methyl[2-(4-methylpiperazin-1-yl)ethyl]amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994593
19-Cyclohexyl-8-[2-(dimethylamino)ethyl]-5-methoxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 44571177
14-Cyclohexyl-7-[(1-methylpiperidin-4-yl)amino]-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994447
14-Cyclohexyl-7-[(2-methoxyethyl)amino]-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994448
14-Cyclohexyl-7-{methyl[2-(morpholin-4-yl)ethyl]amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994523
N-(3,4-difluorobenzyl)-2-isopropyl-1-(pyridin-2-ylmethyl)-6-(pyridin-3-yloxy)-1H-indole-3-carboxamide
CID 59762343

Frequently Asked Questions

What is the IUPAC name of 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyrazin-2-yloxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?
The IUPAC name of 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyrazin-2-yloxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (CID 16722796) is 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyrazin-2-yloxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid.
What is the SMILES notation for 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyrazin-2-yloxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?
The canonical SMILES for 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyrazin-2-yloxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is CC(C)C1CCn2c(c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(Oc3cnccn3)cc2N1.
What is the InChIKey of 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyrazin-2-yloxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?
The InChIKey is GUYNFRUXCRBHGC-QNVARPAVSA-N. The full InChI is InChI=1S/C31H33FN4O3/c1-18(2)25-11-14-36-27-15-19(31(37)38)7-9-23(27)29(21-5-3-4-6-24(21)32)30(36)22-10-8-20(16-26(22)35-25)39-28-17-33-12-13-34-28/h7-10,12-13,15-18,21,24-25,35H,3-6,11,14H2,1-2H3,(H,37,38)/t21?,24-,25?/m0/s1.
What are the key properties of 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyrazin-2-yloxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?
19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyrazin-2-yloxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid has a molecular weight of 528.63 g/mol, XLogP of 7.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyrazin-2-yloxy-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is sourced from PubChem (CID 16722796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).