3-azido-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

C16H13N5O — CID 45358547

IUPAC3-azido-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(N=[N+]=[N-])N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C16H13N5O/c1-21-13-10-6-5-9-12(13)14(11-7-3-2-4-8-11)18-15(16(21)22)19-20-17/h2-10,15H,1H3
InChIKeyMJJAYQKHDBKHAT-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.14
Rot. Bonds2

About 3-azido-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

3-azido-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 45358547) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-azido-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-azido-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID45358547
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC Name3-azido-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(N=[N+]=[N-])N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C16H13N5O/c1-21-13-10-6-5-9-12(13)14(11-7-3-2-4-8-11)18-15(16(21)22)19-20-17/h2-10,15H,1H3
InChIKeyMJJAYQKHDBKHAT-UHFFFAOYSA-N
XLogP3.14
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 89225778
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10499323
(3S)-3-(tert-butylsulfanylmethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 101375787
3-amino-5-(4-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 22135256
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-phenylthiourea
CID 15167831
3-chloro-5-phenyl-1-propyl-3H-1,4-benzodiazepin-2-one
CID 162207315
N-[1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]cyclohexyl]acetamide
CID 67726989
2-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide
CID 14208250
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylphenyl)urea
CID 59714426
2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 91530331
3-amino-1-methyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one
CID 10084267
4-chloro-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 14208244

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-azido-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 45358547) is 3-azido-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-azido-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-azido-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)C(N=[N+]=[N-])N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-azido-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is MJJAYQKHDBKHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O/c1-21-13-10-6-5-9-12(13)14(11-7-3-2-4-8-11)18-15(16(21)22)19-20-17/h2-10,15H,1H3.
What are the key properties of 3-azido-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
3-azido-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 291.31 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 45358547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).