cyclopropylmethyl (3S)-3-amino-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate;hydrochloride

C16H19ClF3N3O3 — CID 69042666

IUPACcyclopropylmethyl (3S)-3-amino-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate;hydrochloride
SMILESCl.N[C@H]1CN(C(=O)OCC2CC2)c2ccccc2N(CC(F)(F)F)C1=O
InChIInChI=1S/C16H18F3N3O3.ClH/c17-16(18,19)9-22-13-4-2-1-3-12(13)21(7-11(20)14(22)23)15(24)25-8-10-5-6-10;/h1-4,10-11H,5-9,20H2;1H/t11-;/m0./s1
InChIKeyMSTCCWCJLQNBMN-MERQFXBCSA-N
MW393.79 g/mol
LogP2.70
Rot. Bonds3

About cyclopropylmethyl (3S)-3-amino-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate;hydrochloride

cyclopropylmethyl (3S)-3-amino-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate;hydrochloride (PubChem CID 69042666) has the molecular formula C16H19ClF3N3O3 and a molecular weight of 393.79 g/mol. Its IUPAC name is cyclopropylmethyl (3S)-3-amino-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namecyclopropylmethyl (3S)-3-amino-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate;hydrochloride
PubChem CID69042666
Molecular FormulaC16H19ClF3N3O3
Molecular Weight393.79 g/mol
Exact Mass393.11
IUPAC Namecyclopropylmethyl (3S)-3-amino-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate;hydrochloride
SMILESCl.N[C@H]1CN(C(=O)OCC2CC2)c2ccccc2N(CC(F)(F)F)C1=O
InChIInChI=1S/C16H18F3N3O3.ClH/c17-16(18,19)9-22-13-4-2-1-3-12(13)21(7-11(20)14(22)23)15(24)25-8-10-5-6-10;/h1-4,10-11H,5-9,20H2;1H/t11-;/m0./s1
InChIKeyMSTCCWCJLQNBMN-MERQFXBCSA-N
XLogP2.70
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.79
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate
CID 59718706
2-[1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80571667
tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 139593173
3-amino-1,5-bis(2,2-dimethylpropyl)-1,5-benzodiazepine-2,4-dione
CID 22312580
2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate
CID 59718681
tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydroindole-1-carboxylate
CID 134972074
(4,4-difluorocyclohexyl)methyl 2-oxopyridine-1-carboxylate
CID 90424260
3-(cyclopropylmethoxy)-3-oxo-2-phenylpropanoic acid
CID 129239144
tert-butyl (3S,4E)-3-[[2-(3-amino-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-[[4-(methylcarbamoyl)cyclohexyl]methylcarbamoylhydrazinylidene]butanoate
CID 59947366
(3R)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962804
9H-fluoren-9-ylmethyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195231
tert-butyl 4-amino-3,4-dihydro-2H-quinoline-1-carboxylate
CID 18337536

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl (3S)-3-amino-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate;hydrochloride?
The IUPAC name of cyclopropylmethyl (3S)-3-amino-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate;hydrochloride (CID 69042666) is cyclopropylmethyl (3S)-3-amino-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate;hydrochloride.
What is the SMILES notation for cyclopropylmethyl (3S)-3-amino-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate;hydrochloride?
The canonical SMILES for cyclopropylmethyl (3S)-3-amino-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate;hydrochloride is Cl.N[C@H]1CN(C(=O)OCC2CC2)c2ccccc2N(CC(F)(F)F)C1=O.
What is the InChIKey of cyclopropylmethyl (3S)-3-amino-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate;hydrochloride?
The InChIKey is MSTCCWCJLQNBMN-MERQFXBCSA-N. The full InChI is InChI=1S/C16H18F3N3O3.ClH/c17-16(18,19)9-22-13-4-2-1-3-12(13)21(7-11(20)14(22)23)15(24)25-8-10-5-6-10;/h1-4,10-11H,5-9,20H2;1H/t11-;/m0./s1.
What are the key properties of cyclopropylmethyl (3S)-3-amino-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate;hydrochloride?
cyclopropylmethyl (3S)-3-amino-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate;hydrochloride has a molecular weight of 393.79 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl (3S)-3-amino-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate;hydrochloride is sourced from PubChem (CID 69042666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).