(6-methyl-2-pyridinyl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone

C17H19N3O — CID 107388638

IUPAC(6-methyl-2-pyridinyl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
SMILESCc1cccc(C(=O)N2CC(C)NCc3ccccc32)n1
InChIInChI=1S/C17H19N3O/c1-12-6-5-8-15(19-12)17(21)20-11-13(2)18-10-14-7-3-4-9-16(14)20/h3-9,13,18H,10-11H2,1-2H3
InChIKeyMBUXKINWWBOULF-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.53
Rot. Bonds1

About (6-methyl-2-pyridinyl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone

(6-methyl-2-pyridinyl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (PubChem CID 107388638) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is (6-methyl-2-pyridinyl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone.

Molecular Properties

Compound Name(6-methyl-2-pyridinyl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
PubChem CID107388638
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name(6-methyl-2-pyridinyl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
SMILESCc1cccc(C(=O)N2CC(C)NCc3ccccc32)n1
InChIInChI=1S/C17H19N3O/c1-12-6-5-8-15(19-12)17(21)20-11-13(2)18-10-14-7-3-4-9-16(14)20/h3-9,13,18H,10-11H2,1-2H3
InChIKeyMBUXKINWWBOULF-UHFFFAOYSA-N
XLogP2.53
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6-methyl-2-pyridinyl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-pyridin-2-ylmethanone
CID 107388591
2,3-dihydroindol-1-yl-(6-methyl-2-pyridinyl)methanone
CID 33315959
2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107388469
(5-methyl-1,2-oxazol-4-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388497
(3,5-dimethyl-1,2-oxazol-4-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388513
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
(2-chlorofuran-3-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388653
(5-chlorothiophen-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388486
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
2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107388600

Frequently Asked Questions

What is the IUPAC name of (6-methyl-2-pyridinyl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The IUPAC name of (6-methyl-2-pyridinyl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (CID 107388638) is (6-methyl-2-pyridinyl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone.
What is the SMILES notation for (6-methyl-2-pyridinyl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The canonical SMILES for (6-methyl-2-pyridinyl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone is Cc1cccc(C(=O)N2CC(C)NCc3ccccc32)n1.
What is the InChIKey of (6-methyl-2-pyridinyl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The InChIKey is MBUXKINWWBOULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-12-6-5-8-15(19-12)17(21)20-11-13(2)18-10-14-7-3-4-9-16(14)20/h3-9,13,18H,10-11H2,1-2H3.
What are the key properties of (6-methyl-2-pyridinyl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
(6-methyl-2-pyridinyl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone has a molecular weight of 281.36 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-2-pyridinyl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone is sourced from PubChem (CID 107388638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).