(4R)-4-methyl-6-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C17H16N6O — CID 137153174

IUPAC(4R)-4-methyl-6-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3ccc(-c4nn[nH]n4)cc3)c2N1
InChIInChI=1S/C17H16N6O/c1-10-9-15(24)19-14-4-2-3-13(16(14)18-10)11-5-7-12(8-6-11)17-20-22-23-21-17/h2-8,10,18H,9H2,1H3,(H,19,24)(H,20,21,22,23)/t10-/m1/s1
InChIKeyOMDWODXAVOEYJH-SNVBAGLBSA-N
MW320.36 g/mol
LogP2.68
Rot. Bonds2

About (4R)-4-methyl-6-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-4-methyl-6-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 137153174) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is (4R)-4-methyl-6-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-4-methyl-6-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID137153174
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name(4R)-4-methyl-6-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3ccc(-c4nn[nH]n4)cc3)c2N1
InChIInChI=1S/C17H16N6O/c1-10-9-15(24)19-14-4-2-3-13(16(14)18-10)11-5-7-12(8-6-11)17-20-22-23-21-17/h2-8,10,18H,9H2,1H3,(H,19,24)(H,20,21,22,23)/t10-/m1/s1
InChIKeyOMDWODXAVOEYJH-SNVBAGLBSA-N
XLogP2.68
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-6-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-4-methyl-6-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 137153174) is (4R)-4-methyl-6-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-4-methyl-6-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-4-methyl-6-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2cccc(-c3ccc(-c4nn[nH]n4)cc3)c2N1.
What is the InChIKey of (4R)-4-methyl-6-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is OMDWODXAVOEYJH-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16N6O/c1-10-9-15(24)19-14-4-2-3-13(16(14)18-10)11-5-7-12(8-6-11)17-20-22-23-21-17/h2-8,10,18H,9H2,1H3,(H,19,24)(H,20,21,22,23)/t10-/m1/s1.
What are the key properties of (4R)-4-methyl-6-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-4-methyl-6-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 320.36 g/mol, XLogP of 2.68, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-6-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 137153174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).