(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-(3-methylthiophen-2-yl)methanone

C15H17N3OS — CID 97468896

IUPAC(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCN(C)c2ncccc2C1
InChIInChI=1S/C15H17N3OS/c1-11-5-9-20-13(11)15(19)18-8-7-17(2)14-12(10-18)4-3-6-16-14/h3-6,9H,7-8,10H2,1-2H3
InChIKeyXOCNYIVIANZNIN-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.54
Rot. Bonds1

About (1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-(3-methylthiophen-2-yl)methanone

(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-(3-methylthiophen-2-yl)methanone (PubChem CID 97468896) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is (1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-(3-methylthiophen-2-yl)methanone
PubChem CID97468896
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCN(C)c2ncccc2C1
InChIInChI=1S/C15H17N3OS/c1-11-5-9-20-13(11)15(19)18-8-7-17(2)14-12(10-18)4-3-6-16-14/h3-6,9H,7-8,10H2,1-2H3
InChIKeyXOCNYIVIANZNIN-UHFFFAOYSA-N
XLogP2.54
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-(3-methylthiophen-2-yl)methanone?
The IUPAC name of (1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-(3-methylthiophen-2-yl)methanone (CID 97468896) is (1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for (1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for (1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1CCN(C)c2ncccc2C1.
What is the InChIKey of (1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-(3-methylthiophen-2-yl)methanone?
The InChIKey is XOCNYIVIANZNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-11-5-9-20-13(11)15(19)18-8-7-17(2)14-12(10-18)4-3-6-16-14/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of (1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-(3-methylthiophen-2-yl)methanone?
(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-(3-methylthiophen-2-yl)methanone has a molecular weight of 287.39 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 97468896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).