[2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone

C19H19ClN6O — CID 59756320

IUPAC[2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(-c3nnn(C)n3)cc2Cl)c2ccccc2CN1
InChIInChI=1S/C19H19ClN6O/c1-12-11-26(17-6-4-3-5-14(17)10-21-12)19(27)15-8-7-13(9-16(15)20)18-22-24-25(2)23-18/h3-9,12,21H,10-11H2,1-2H3/t12-/m1/s1
InChIKeyBBXYQGBPEBWBDZ-GFCCVEGCSA-N
MW382.86 g/mol
LogP2.67
Rot. Bonds2

About [2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone

[2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone (PubChem CID 59756320) has the molecular formula C19H19ClN6O and a molecular weight of 382.86 g/mol. Its IUPAC name is [2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone.

Molecular Properties

Compound Name[2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone
PubChem CID59756320
Molecular FormulaC19H19ClN6O
Molecular Weight382.86 g/mol
Exact Mass382.13
IUPAC Name[2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(-c3nnn(C)n3)cc2Cl)c2ccccc2CN1
InChIInChI=1S/C19H19ClN6O/c1-12-11-26(17-6-4-3-5-14(17)10-21-12)19(27)15-8-7-13(9-16(15)20)18-22-24-25(2)23-18/h3-9,12,21H,10-11H2,1-2H3/t12-/m1/s1
InChIKeyBBXYQGBPEBWBDZ-GFCCVEGCSA-N
XLogP2.67
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone?
The IUPAC name of [2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone (CID 59756320) is [2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone.
What is the SMILES notation for [2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone?
The canonical SMILES for [2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone is C[C@@H]1CN(C(=O)c2ccc(-c3nnn(C)n3)cc2Cl)c2ccccc2CN1.
What is the InChIKey of [2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone?
The InChIKey is BBXYQGBPEBWBDZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19ClN6O/c1-12-11-26(17-6-4-3-5-14(17)10-21-12)19(27)15-8-7-13(9-16(15)20)18-22-24-25(2)23-18/h3-9,12,21H,10-11H2,1-2H3/t12-/m1/s1.
What are the key properties of [2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone?
[2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone has a molecular weight of 382.86 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone is sourced from PubChem (CID 59756320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).