7-(1-methylimidazol-4-yl)sulfonyl-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

C16H20N4O3S — CID 97466816

IUPAC7-(1-methylimidazol-4-yl)sulfonyl-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESC=CCn1c2c(ccc1=O)CCN(S(=O)(=O)c1cn(C)cn1)CC2
InChIInChI=1S/C16H20N4O3S/c1-3-8-20-14-7-10-19(9-6-13(14)4-5-16(20)21)24(22,23)15-11-18(2)12-17-15/h3-5,11-12H,1,6-10H2,2H3
InChIKeyMHYPCQLLVOIGTB-UHFFFAOYSA-N
MW348.43 g/mol
LogP0.56
Rot. Bonds4

About 7-(1-methylimidazol-4-yl)sulfonyl-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

7-(1-methylimidazol-4-yl)sulfonyl-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (PubChem CID 97466816) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 7-(1-methylimidazol-4-yl)sulfonyl-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name7-(1-methylimidazol-4-yl)sulfonyl-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
PubChem CID97466816
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name7-(1-methylimidazol-4-yl)sulfonyl-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESC=CCn1c2c(ccc1=O)CCN(S(=O)(=O)c1cn(C)cn1)CC2
InChIInChI=1S/C16H20N4O3S/c1-3-8-20-14-7-10-19(9-6-13(14)4-5-16(20)21)24(22,23)15-11-18(2)12-17-15/h3-5,11-12H,1,6-10H2,2H3
InChIKeyMHYPCQLLVOIGTB-UHFFFAOYSA-N
XLogP0.56
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1-methylimidazol-4-yl)sulfonyl-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The IUPAC name of 7-(1-methylimidazol-4-yl)sulfonyl-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (CID 97466816) is 7-(1-methylimidazol-4-yl)sulfonyl-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 7-(1-methylimidazol-4-yl)sulfonyl-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The canonical SMILES for 7-(1-methylimidazol-4-yl)sulfonyl-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is C=CCn1c2c(ccc1=O)CCN(S(=O)(=O)c1cn(C)cn1)CC2.
What is the InChIKey of 7-(1-methylimidazol-4-yl)sulfonyl-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The InChIKey is MHYPCQLLVOIGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-3-8-20-14-7-10-19(9-6-13(14)4-5-16(20)21)24(22,23)15-11-18(2)12-17-15/h3-5,11-12H,1,6-10H2,2H3.
What are the key properties of 7-(1-methylimidazol-4-yl)sulfonyl-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
7-(1-methylimidazol-4-yl)sulfonyl-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one has a molecular weight of 348.43 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methylimidazol-4-yl)sulfonyl-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 97466816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).