2-oxo-3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepine-7-carbonitrile;2,2,2-trifluoroacetic acid

C17H19F3N4O3 — CID 68869601

IUPAC2-oxo-3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepine-7-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc2c(c1)CCN(C1CCNCC1)C(=O)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N4O.C2HF3O2/c16-10-11-1-2-14-12(9-11)5-8-19(15(20)18-14)13-3-6-17-7-4-13;3-2(4,5)1(6)7/h1-2,9,13,17H,3-8H2,(H,18,20);(H,6,7)
InChIKeyWQXBBPVFPCPKQR-UHFFFAOYSA-N
MW384.36 g/mol
LogP2.33
Rot. Bonds1

About 2-oxo-3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepine-7-carbonitrile;2,2,2-trifluoroacetic acid

2-oxo-3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepine-7-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 68869601) has the molecular formula C17H19F3N4O3 and a molecular weight of 384.36 g/mol. Its IUPAC name is 2-oxo-3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepine-7-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-oxo-3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepine-7-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID68869601
Molecular FormulaC17H19F3N4O3
Molecular Weight384.36 g/mol
Exact Mass384.14
IUPAC Name2-oxo-3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepine-7-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc2c(c1)CCN(C1CCNCC1)C(=O)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N4O.C2HF3O2/c16-10-11-1-2-14-12(9-11)5-8-19(15(20)18-14)13-3-6-17-7-4-13;3-2(4,5)1(6)7/h1-2,9,13,17H,3-8H2,(H,18,20);(H,6,7)
InChIKeyWQXBBPVFPCPKQR-UHFFFAOYSA-N
XLogP2.33
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-oxo-3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepine-7-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-(2-Methyl-4-perfluoroisopropylphenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49780162
N-[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide
CID 60334377
4-[[1-(2-Methylpropanoyl)piperidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile
CID 56827188
N-[(5R,7R,14R)-17-cyano-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide
CID 16062638
N-[(5R,7R,14R)-17-cyano-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2-difluoroacetamide
CID 16062641
(2-(1-(2-Cyano-4-trifluoromethylphenyl)piperidin-4-ylamino)-ethyl)carbamic acid tert-butyl ester
CID 18727097
5-[4-Amino-3-(cyclohexen-1-yl)phenyl]-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
CID 67305549
5-[4-Amino-3-(cyclohepten-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
CID 67306127
2-(propylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 67613224
1-(2-Aminoethyl)-3-(4-cyanophenyl)urea;2,2,2-trifluoroacetic acid
CID 68429328
4-[(2-amino-2-oxoethyl)carbamoylamino]-N-(4-cyanophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 68429411
4-(2-aminoethylcarbamoylamino)-N-(4-cyanophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepine-7-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-oxo-3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepine-7-carbonitrile;2,2,2-trifluoroacetic acid (CID 68869601) is 2-oxo-3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepine-7-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-oxo-3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepine-7-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-oxo-3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepine-7-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc2c(c1)CCN(C1CCNCC1)C(=O)N2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-oxo-3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepine-7-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is WQXBBPVFPCPKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O.C2HF3O2/c16-10-11-1-2-14-12(9-11)5-8-19(15(20)18-14)13-3-6-17-7-4-13;3-2(4,5)1(6)7/h1-2,9,13,17H,3-8H2,(H,18,20);(H,6,7).
What are the key properties of 2-oxo-3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepine-7-carbonitrile;2,2,2-trifluoroacetic acid?
2-oxo-3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepine-7-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 384.36 g/mol, XLogP of 2.33, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepine-7-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68869601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).