(4S)-5-[2-(5-tert-butyltetrazol-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C17H19F3N6O2 — CID 95197534

IUPAC(4S)-5-[2-(5-tert-butyltetrazol-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC(C)(C)c1nnnn1CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H19F3N6O2/c1-16(2,3)15-22-23-24-25(15)9-14(28)26-11-7-5-4-6-10(11)21-13(27)8-12(26)17(18,19)20/h4-7,12H,8-9H2,1-3H3,(H,21,27)/t12-/m0/s1
InChIKeyHTBGVDOPSANORF-LBPRGKRZSA-N
MW396.37 g/mol
LogP2.28
Rot. Bonds2

About (4S)-5-[2-(5-tert-butyltetrazol-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4S)-5-[2-(5-tert-butyltetrazol-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 95197534) has the molecular formula C17H19F3N6O2 and a molecular weight of 396.37 g/mol. Its IUPAC name is (4S)-5-[2-(5-tert-butyltetrazol-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-5-[2-(5-tert-butyltetrazol-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID95197534
Molecular FormulaC17H19F3N6O2
Molecular Weight396.37 g/mol
Exact Mass396.15
IUPAC Name(4S)-5-[2-(5-tert-butyltetrazol-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC(C)(C)c1nnnn1CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H19F3N6O2/c1-16(2,3)15-22-23-24-25(15)9-14(28)26-11-7-5-4-6-10(11)21-13(27)8-12(26)17(18,19)20/h4-7,12H,8-9H2,1-3H3,(H,21,27)/t12-/m0/s1
InChIKeyHTBGVDOPSANORF-LBPRGKRZSA-N
XLogP2.28
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-5-[2-(5-tert-butyltetrazol-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 100879349
5-(4-fluorophenyl)-5-methyl-3-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]imidazolidine-2,4-dione
CID 46692423
5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 119034365
(4R)-5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 100626679
methyl 2-methyl-2-[[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]propanoate
CID 51967556
[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl] 2-methylbenzoate
CID 55499911
1-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrrolidine-3-carboxylic acid
CID 119903928
5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride
CID 120776588
5-[2-[benzyl(methyl)amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 17440014
(4S)-5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 30136480
5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 43038810
(4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 97017247

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-(5-tert-butyltetrazol-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-5-[2-(5-tert-butyltetrazol-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 95197534) is (4S)-5-[2-(5-tert-butyltetrazol-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-5-[2-(5-tert-butyltetrazol-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-5-[2-(5-tert-butyltetrazol-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC(C)(C)c1nnnn1CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F.
What is the InChIKey of (4S)-5-[2-(5-tert-butyltetrazol-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is HTBGVDOPSANORF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19F3N6O2/c1-16(2,3)15-22-23-24-25(15)9-14(28)26-11-7-5-4-6-10(11)21-13(27)8-12(26)17(18,19)20/h4-7,12H,8-9H2,1-3H3,(H,21,27)/t12-/m0/s1.
What are the key properties of (4S)-5-[2-(5-tert-butyltetrazol-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4S)-5-[2-(5-tert-butyltetrazol-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 396.37 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[2-(5-tert-butyltetrazol-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 95197534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).