(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-pyridin-2-ylmethanone

C16H17N3O — CID 107388591

IUPAC(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-pyridin-2-ylmethanone
SMILESCC1CN(C(=O)c2ccccn2)c2ccccc2CN1
InChIInChI=1S/C16H17N3O/c1-12-11-19(16(20)14-7-4-5-9-17-14)15-8-3-2-6-13(15)10-18-12/h2-9,12,18H,10-11H2,1H3
InChIKeyAFAARSDTYBFLFR-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.22
Rot. Bonds1

About (3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-pyridin-2-ylmethanone

(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-pyridin-2-ylmethanone (PubChem CID 107388591) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is (3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-pyridin-2-ylmethanone.

Molecular Properties

Compound Name(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-pyridin-2-ylmethanone
PubChem CID107388591
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-pyridin-2-ylmethanone
SMILESCC1CN(C(=O)c2ccccn2)c2ccccc2CN1
InChIInChI=1S/C16H17N3O/c1-12-11-19(16(20)14-7-4-5-9-17-14)15-8-3-2-6-13(15)10-18-12/h2-9,12,18H,10-11H2,1H3
InChIKeyAFAARSDTYBFLFR-UHFFFAOYSA-N
XLogP2.22
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

(6-methyl-2-pyridinyl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388638
(2-chlorofuran-3-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388653
(5-methyl-1,2-oxazol-4-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388497
furan-2-yl-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388672
2,2-dimethyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 107388590
(5-chlorothiophen-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388486
(3,5-dimethyl-1,2-oxazol-4-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388513
2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107388469
3-methyl-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 107388767
N-cyclopropyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 107388751
(4-bromo-1-methylpyrrol-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388639
[2-chloro-4-(5-methylpyrazol-1-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone
CID 59756393

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-pyridin-2-ylmethanone?
The IUPAC name of (3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-pyridin-2-ylmethanone (CID 107388591) is (3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-pyridin-2-ylmethanone.
What is the SMILES notation for (3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-pyridin-2-ylmethanone?
The canonical SMILES for (3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-pyridin-2-ylmethanone is CC1CN(C(=O)c2ccccn2)c2ccccc2CN1.
What is the InChIKey of (3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-pyridin-2-ylmethanone?
The InChIKey is AFAARSDTYBFLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-12-11-19(16(20)14-7-4-5-9-17-14)15-8-3-2-6-13(15)10-18-12/h2-9,12,18H,10-11H2,1H3.
What are the key properties of (3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-pyridin-2-ylmethanone?
(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-pyridin-2-ylmethanone has a molecular weight of 267.33 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-pyridin-2-ylmethanone is sourced from PubChem (CID 107388591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).