N-[(3R)-8-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

C31H28ClF3N6O3 — CID 11308095

IUPACN-[(3R)-8-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1N=C(c2ccccc2)c2ccc(Cl)cc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C31H28ClF3N6O3/c32-21-10-11-23-25(16-21)41(18-31(33,34)35)28(42)27(37-26(23)19-6-2-1-3-7-19)38-29(43)39-14-12-22(13-15-39)40-17-20-8-4-5-9-24(20)36-30(40)44/h1-11,16,22,27H,12-15,17-18H2,(H,36,44)(H,38,43)/t27-/m0/s1
InChIKeyQNZFQFZSKKSFBN-MHZLTWQESA-N
MW625.05 g/mol
LogP5.63
Rot. Bonds4

About N-[(3R)-8-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

N-[(3R)-8-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 11308095) has the molecular formula C31H28ClF3N6O3 and a molecular weight of 625.05 g/mol. Its IUPAC name is N-[(3R)-8-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-8-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
PubChem CID11308095
Molecular FormulaC31H28ClF3N6O3
Molecular Weight625.05 g/mol
Exact Mass624.19
IUPAC NameN-[(3R)-8-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1N=C(c2ccccc2)c2ccc(Cl)cc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C31H28ClF3N6O3/c32-21-10-11-23-25(16-21)41(18-31(33,34)35)28(42)27(37-26(23)19-6-2-1-3-7-19)38-29(43)39-14-12-22(13-15-39)40-17-20-8-4-5-9-24(20)36-30(40)44/h1-11,16,22,27H,12-15,17-18H2,(H,36,44)(H,38,43)/t27-/m0/s1
InChIKeyQNZFQFZSKKSFBN-MHZLTWQESA-N
XLogP5.63
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.05
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3R)-8-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11467172
N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N'-[(3S)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboximidamide
CID 11238906
N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-5-propan-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide
CID 11570464
4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide
CID 11215502
N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 59814589
N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 59814621
[7-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] propanoate
CID 154107882
(2R)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid
CID 91050771
N-[1-[(3-hydroxyphenyl)methyl]-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 18451938
N-[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11707451
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 155234182
(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid
CID 68591673

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-8-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(3R)-8-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (CID 11308095) is N-[(3R)-8-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(3R)-8-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(3R)-8-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is O=C(N[C@@H]1N=C(c2ccccc2)c2ccc(Cl)cc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1.
What is the InChIKey of N-[(3R)-8-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The InChIKey is QNZFQFZSKKSFBN-MHZLTWQESA-N. The full InChI is InChI=1S/C31H28ClF3N6O3/c32-21-10-11-23-25(16-21)41(18-31(33,34)35)28(42)27(37-26(23)19-6-2-1-3-7-19)38-29(43)39-14-12-22(13-15-39)40-17-20-8-4-5-9-24(20)36-30(40)44/h1-11,16,22,27H,12-15,17-18H2,(H,36,44)(H,38,43)/t27-/m0/s1.
What are the key properties of N-[(3R)-8-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
N-[(3R)-8-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide has a molecular weight of 625.05 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-8-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11308095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).