[2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

C32H27F3N4O4 — CID 11410717

IUPAC[2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
SMILESO=C(OC1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(c2cc3ccccc3[nH]c2=O)CC1
InChIInChI=1S/C32H27F3N4O4/c33-32(34,35)19-39-26-13-7-5-11-23(26)27(21-8-2-1-3-9-21)37-29(30(39)41)43-31(42)38-16-14-20(15-17-38)24-18-22-10-4-6-12-25(22)36-28(24)40/h1-13,18,20,29H,14-17,19H2,(H,36,40)
InChIKeyABTSQPNVRRPXLQ-UHFFFAOYSA-N
MW588.59 g/mol
LogP5.62
Rot. Bonds4

About [2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

[2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (PubChem CID 11410717) has the molecular formula C32H27F3N4O4 and a molecular weight of 588.59 g/mol. Its IUPAC name is [2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
PubChem CID11410717
Molecular FormulaC32H27F3N4O4
Molecular Weight588.59 g/mol
Exact Mass588.20
IUPAC Name[2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
SMILESO=C(OC1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(c2cc3ccccc3[nH]c2=O)CC1
InChIInChI=1S/C32H27F3N4O4/c33-32(34,35)19-39-26-13-7-5-11-23(26)27(21-8-2-1-3-9-21)37-29(30(39)41)43-31(42)38-16-14-20(15-17-38)24-18-22-10-4-6-12-25(22)36-28(24)40/h1-13,18,20,29H,14-17,19H2,(H,36,40)
InChIKeyABTSQPNVRRPXLQ-UHFFFAOYSA-N
XLogP5.62
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.59
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[7-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] propanoate
CID 154107882
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-[(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
3-(1-aminopiperidin-4-yl)-1H-quinolin-2-one
CID 71197765
N-[1-(2-methoxyiminoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
CID 54393450
N-[1-[(2E)-2-methoxyiminoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
CID 14800365
[(2R)-1-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
CID 89227095
3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-1H-quinolin-2-one
CID 91475456
(12R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one
CID 143576950
3-(1-cyclooctylpiperidin-4-yl)-1H-quinolin-2-one
CID 91511862
N-[(3S)-1-(furan-2-ylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
CID 67781132
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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (CID 11410717) is [2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is O=C(OC1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(c2cc3ccccc3[nH]c2=O)CC1.
What is the InChIKey of [2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The InChIKey is ABTSQPNVRRPXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N4O4/c33-32(34,35)19-39-26-13-7-5-11-23(26)27(21-8-2-1-3-9-21)37-29(30(39)41)43-31(42)38-16-14-20(15-17-38)24-18-22-10-4-6-12-25(22)36-28(24)40/h1-13,18,20,29H,14-17,19H2,(H,36,40).
What are the key properties of [2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
[2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate has a molecular weight of 588.59 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11410717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).