7-chloro-4-pent-1-enyl-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C15H16ClF3N2O — CID 173267880

IUPAC7-chloro-4-pent-1-enyl-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCCC=CN1CC(=O)Nc2ccc(Cl)cc2C1C(F)(F)F
InChIInChI=1S/C15H16ClF3N2O/c1-2-3-4-7-21-9-13(22)20-12-6-5-10(16)8-11(12)14(21)15(17,18)19/h4-8,14H,2-3,9H2,1H3,(H,20,22)
InChIKeyVJXUESXCPKZHNN-UHFFFAOYSA-N
MW332.75 g/mol
LogP4.51
Rot. Bonds3

About 7-chloro-4-pent-1-enyl-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-chloro-4-pent-1-enyl-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 173267880) has the molecular formula C15H16ClF3N2O and a molecular weight of 332.75 g/mol. Its IUPAC name is 7-chloro-4-pent-1-enyl-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-4-pent-1-enyl-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID173267880
Molecular FormulaC15H16ClF3N2O
Molecular Weight332.75 g/mol
Exact Mass332.09
IUPAC Name7-chloro-4-pent-1-enyl-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCCC=CN1CC(=O)Nc2ccc(Cl)cc2C1C(F)(F)F
InChIInChI=1S/C15H16ClF3N2O/c1-2-3-4-7-21-9-13(22)20-12-6-5-10(16)8-11(12)14(21)15(17,18)19/h4-8,14H,2-3,9H2,1H3,(H,20,22)
InChIKeyVJXUESXCPKZHNN-UHFFFAOYSA-N
XLogP4.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-chloro-4-[(1,2-dimethoxycyclohexa-2,4-dien-1-yl)methyl]-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 142030989
4-butanoyl-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4098363
(4R)-6-chloro-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1,4-dihydroquinazolin-2-one
CID 10904359
7-chloro-5-(2-chlorophenyl)-4-[2-(dipropylamino)ethyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 11743627
6-chloro-4-(2-cyclopropylethyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 20671902
4-(4-chloro-2-fluorophenyl)-3-propylpiperidine-2,6-dione
CID 114867243
4-butan-2-yl-6-chloro-1,3-dihydroquinoxalin-2-one
CID 115472139
(5R)-7-chloro-5-(4-fluorophenyl)-4-(2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050320
(5S)-7-chloro-5-phenyl-4-[(2S)-2-phenylbutanoyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159840
7-chloro-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-2-one
CID 13068343
(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159949
7-chloro-4-(2-ethylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23877732

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-pent-1-enyl-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-4-pent-1-enyl-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 173267880) is 7-chloro-4-pent-1-enyl-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-4-pent-1-enyl-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-4-pent-1-enyl-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCCC=CN1CC(=O)Nc2ccc(Cl)cc2C1C(F)(F)F.
What is the InChIKey of 7-chloro-4-pent-1-enyl-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is VJXUESXCPKZHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2O/c1-2-3-4-7-21-9-13(22)20-12-6-5-10(16)8-11(12)14(21)15(17,18)19/h4-8,14H,2-3,9H2,1H3,(H,20,22).
What are the key properties of 7-chloro-4-pent-1-enyl-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-chloro-4-pent-1-enyl-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 332.75 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-pent-1-enyl-5-(trifluoromethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 173267880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).