(3R)-3-amino-5-(2-fluorophenyl)-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-2-one

C17H14FN7O — CID 54117531

IUPAC(3R)-3-amino-5-(2-fluorophenyl)-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-2-one
SMILESN[C@@H]1N=C(c2ccccc2F)c2ccccc2N(Cc2nn[nH]n2)C1=O
InChIInChI=1S/C17H14FN7O/c18-12-7-3-1-5-10(12)15-11-6-2-4-8-13(11)25(17(26)16(19)20-15)9-14-21-23-24-22-14/h1-8,16H,9,19H2,(H,21,22,23,24)/t16-/m1/s1
InChIKeyNLJQRYCTDYBOTH-MRXNPFEDSA-N
MW351.35 g/mol
LogP1.01
Rot. Bonds3

About (3R)-3-amino-5-(2-fluorophenyl)-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-2-one

(3R)-3-amino-5-(2-fluorophenyl)-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 54117531) has the molecular formula C17H14FN7O and a molecular weight of 351.35 g/mol. Its IUPAC name is (3R)-3-amino-5-(2-fluorophenyl)-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3R)-3-amino-5-(2-fluorophenyl)-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-2-one
PubChem CID54117531
Molecular FormulaC17H14FN7O
Molecular Weight351.35 g/mol
Exact Mass351.12
IUPAC Name(3R)-3-amino-5-(2-fluorophenyl)-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-2-one
SMILESN[C@@H]1N=C(c2ccccc2F)c2ccccc2N(Cc2nn[nH]n2)C1=O
InChIInChI=1S/C17H14FN7O/c18-12-7-3-1-5-10(12)15-11-6-2-4-8-13(11)25(17(26)16(19)20-15)9-14-21-23-24-22-14/h1-8,16H,9,19H2,(H,21,22,23,24)/t16-/m1/s1
InChIKeyNLJQRYCTDYBOTH-MRXNPFEDSA-N
XLogP1.01
TPSA113.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-1-(1H-benzimidazol-2-ylmethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 67616224
(2S)-2-amino-N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide
CID 57260324
3-amino-5-(2-fluorophenyl)-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-2-one
CID 19081210
3-amino-5-(2-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 19081154
N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
CID 57010480
(3S)-3-amino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 67617489
3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 22135258
2-[5-(2-fluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 19081206
8-fluoro-3-oxo-4-(2H-tetrazol-5-ylmethyl)-2H-quinoxaline-1-carboxylic acid
CID 57470770
N-[(3S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
CID 22848790
3-amino-5-(4-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 22135256
2-[1-(1-benzothiophen-3-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 19081289

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-(2-fluorophenyl)-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of (3R)-3-amino-5-(2-fluorophenyl)-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-2-one (CID 54117531) is (3R)-3-amino-5-(2-fluorophenyl)-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3R)-3-amino-5-(2-fluorophenyl)-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3R)-3-amino-5-(2-fluorophenyl)-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-2-one is N[C@@H]1N=C(c2ccccc2F)c2ccccc2N(Cc2nn[nH]n2)C1=O.
What is the InChIKey of (3R)-3-amino-5-(2-fluorophenyl)-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is NLJQRYCTDYBOTH-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H14FN7O/c18-12-7-3-1-5-10(12)15-11-6-2-4-8-13(11)25(17(26)16(19)20-15)9-14-21-23-24-22-14/h1-8,16H,9,19H2,(H,21,22,23,24)/t16-/m1/s1.
What are the key properties of (3R)-3-amino-5-(2-fluorophenyl)-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-2-one?
(3R)-3-amino-5-(2-fluorophenyl)-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 351.35 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-5-(2-fluorophenyl)-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 54117531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).