2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide

C25H31FN4O3 — CID 90654640

IUPAC2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide
SMILESCN1CCc2c3c(n(-c4cc(F)c(C(N)=O)c(N[C@H]5CCOC5)c4)c2C1)CC(C)(C)CC3=O
InChIInChI=1S/C25H31FN4O3/c1-25(2)10-19-22(21(31)11-25)16-4-6-29(3)12-20(16)30(19)15-8-17(26)23(24(27)32)18(9-15)28-14-5-7-33-13-14/h8-9,14,28H,4-7,10-13H2,1-3H3,(H2,27,32)/t14-/m0/s1
InChIKeyTYKPZVLPLZTMTM-AWEZNQCLSA-N
MW454.55 g/mol
LogP3.06
Rot. Bonds4

About 2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide

2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide (PubChem CID 90654640) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide
PubChem CID90654640
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Name2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide
SMILESCN1CCc2c3c(n(-c4cc(F)c(C(N)=O)c(N[C@H]5CCOC5)c4)c2C1)CC(C)(C)CC3=O
InChIInChI=1S/C25H31FN4O3/c1-25(2)10-19-22(21(31)11-25)16-4-6-29(3)12-20(16)30(19)15-8-17(26)23(24(27)32)18(9-15)28-14-5-7-33-13-14/h8-9,14,28H,4-7,10-13H2,1-3H3,(H2,27,32)/t14-/m0/s1
InChIKeyTYKPZVLPLZTMTM-AWEZNQCLSA-N
XLogP3.06
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide 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

2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide
CID 24812721
5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
CID 5329108
Snx0723
CID 67495834
2-(Butylamino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 11856025
2-(2-Methoxyethylamino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 44190572
(7Z)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-N-(3-morpholin-4-ylpropyl)-1,4,5,6-tetrahydroindole-3-carboxamide
CID 59376058
2-(2,6-Difluorophenyl)-4-[4-(morpholine-4-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 118348179
(5r,6s)-3-(L-Alanyl)-5,6,15,15,18-Pentamethyl-17-Oxo-2,3,4,5,6,7,14,15,16,17-Decahydro-1h-12,8-(Metheno)[1,5,9]triazacyclotetradecino[1,2-A]indole-9-Carboxamide
CID 53245660
(6s)-6,15,15,18-Tetramethyl-17-Oxo-2,3,4,5,6,7,14,15,16,17-Decahydro-1h-8,12-(Metheno)[1,4,9]triazacyclotetradecino[9,8-A]indole-9-Carboxamide
CID 53259029
(6s)-4,6,15,15,18-Pentamethyl-5,17-Dioxo-2,3,4,5,6,7,14,15,16,17-Decahydro-1h-12,8-(Metheno)[1,4,9]triazacyclotetradecino[9,8-A]indole-9-Carboxamide
CID 53318895
(3ar)-13,13,16-Trimethyl-15-Oxo-1,2,3,3a,4,5,12,14,15,17,18,19-Dodecahydro-13h-10,6-(Metheno)pyrrolo[2',1':3,4][1,4,9]triazacyclotetradecino[9,8-A]indole-7-Carboxamide
CID 53326941
2,7,7-Trimethyl-9-[1-Oxo-8-(Propan-2-Ylamino)-1,2,3,4-Tetrahydroisoquinolin-6-Yl]-1,2,3,4,6,7,8,9-Octahydro-5h-Beta-Carbolin-5-One
CID 90654652

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide?
The IUPAC name of 2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide (CID 90654640) is 2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide.
What is the SMILES notation for 2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide?
The canonical SMILES for 2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide is CN1CCc2c3c(n(-c4cc(F)c(C(N)=O)c(N[C@H]5CCOC5)c4)c2C1)CC(C)(C)CC3=O.
What is the InChIKey of 2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide?
The InChIKey is TYKPZVLPLZTMTM-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-25(2)10-19-22(21(31)11-25)16-4-6-29(3)12-20(16)30(19)15-8-17(26)23(24(27)32)18(9-15)28-14-5-7-33-13-14/h8-9,14,28H,4-7,10-13H2,1-3H3,(H2,27,32)/t14-/m0/s1.
What are the key properties of 2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide?
2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide has a molecular weight of 454.55 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide is sourced from PubChem (CID 90654640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).