N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide

C31H29FN4O2 — CID 11605882

IUPACN-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESCc1cc(C(=O)N2Cc3cccn3Cc3ccccc32)ccc1CNC(=O)N1CCCc2cccc(F)c21
InChIInChI=1S/C31H29FN4O2/c1-21-17-23(30(37)36-20-26-10-6-15-34(26)19-25-7-2-3-12-28(25)36)13-14-24(21)18-33-31(38)35-16-5-9-22-8-4-11-27(32)29(22)35/h2-4,6-8,10-15,17H,5,9,16,18-20H2,1H3,(H,33,38)
InChIKeyBKBPRHPGHDJBEZ-UHFFFAOYSA-N
MW508.60 g/mol
LogP5.81
Rot. Bonds3

About N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide

N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide (PubChem CID 11605882) has the molecular formula C31H29FN4O2 and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide
PubChem CID11605882
Molecular FormulaC31H29FN4O2
Molecular Weight508.60 g/mol
Exact Mass508.23
IUPAC NameN-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESCc1cc(C(=O)N2Cc3cccn3Cc3ccccc32)ccc1CNC(=O)N1CCCc2cccc(F)c21
InChIInChI=1S/C31H29FN4O2/c1-21-17-23(30(37)36-20-26-10-6-15-34(26)19-25-7-2-3-12-28(25)36)13-14-24(21)18-33-31(38)35-16-5-9-22-8-4-11-27(32)29(22)35/h2-4,6-8,10-15,17H,5,9,16,18-20H2,1H3,(H,33,38)
InChIKeyBKBPRHPGHDJBEZ-UHFFFAOYSA-N
XLogP5.81
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide with MolForge

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Related Compounds

4-(cyanomethyl)-N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3-oxo-2H-quinoxaline-1-carboxamide
CID 11706757
4-(3-aminopropyl)-8-fluoro-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide
CID 11584727
N-[[4-(4,10-dihydropyrazolo[5,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-4-methyl-3-oxo-2H-quinoxaline-1-carboxamide
CID 11671067
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2,6-dimethylphenyl)-3-methylphenyl]methanone
CID 68702076
4-(3-aminopropyl)-8-fluoro-N-[[4-(2,3,4,5,6,7-hexahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide
CID 163677155
N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]formamide
CID 87457269
(3-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
CID 68687834
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(3-methoxy-2-methylcyclohexen-1-yl)-3-methylphenyl]methanone
CID 10296072
(4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
CID 22219706
[4-(aminomethyl)-3-methylphenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 15896086
3,4-dihydro-2H-quinolin-1-yl-(3,4-dimethylphenyl)methanone
CID 776290
N-benzyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide
CID 154782506

Frequently Asked Questions

What is the IUPAC name of N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide?
The IUPAC name of N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide (CID 11605882) is N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide.
What is the SMILES notation for N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide?
The canonical SMILES for N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide is Cc1cc(C(=O)N2Cc3cccn3Cc3ccccc32)ccc1CNC(=O)N1CCCc2cccc(F)c21.
What is the InChIKey of N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide?
The InChIKey is BKBPRHPGHDJBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O2/c1-21-17-23(30(37)36-20-26-10-6-15-34(26)19-25-7-2-3-12-28(25)36)13-14-24(21)18-33-31(38)35-16-5-9-22-8-4-11-27(32)29(22)35/h2-4,6-8,10-15,17H,5,9,16,18-20H2,1H3,(H,33,38).
What are the key properties of N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide?
N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide is sourced from PubChem (CID 11605882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).