3-[6-[2-fluoro-4-(3-sulfamoyl-4-pyridinyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide

C25H21FN6O4S — CID 18753752

IUPAC3-[6-[2-fluoro-4-(3-sulfamoyl-4-pyridinyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide
SMILESNC(=O)c1cccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccncc4S(N)(=O)=O)cc2F)NC3)c1
InChIInChI=1S/C25H21FN6O4S/c26-19-9-14(17-6-7-29-12-23(17)37(28,35)36)4-5-18(19)20-10-22(33)24-21(11-30-20)31-13-32(24)16-3-1-2-15(8-16)25(27)34/h1-9,12-13,20,30H,10-11H2,(H2,27,34)(H2,28,35,36)
InChIKeyAOIKQMNFSFWLLQ-UHFFFAOYSA-N
MW520.55 g/mol
LogP2.24
Rot. Bonds5

About 3-[6-[2-fluoro-4-(3-sulfamoyl-4-pyridinyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide

3-[6-[2-fluoro-4-(3-sulfamoyl-4-pyridinyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide (PubChem CID 18753752) has the molecular formula C25H21FN6O4S and a molecular weight of 520.55 g/mol. Its IUPAC name is 3-[6-[2-fluoro-4-(3-sulfamoyl-4-pyridinyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide.

Molecular Properties

Compound Name3-[6-[2-fluoro-4-(3-sulfamoyl-4-pyridinyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide
PubChem CID18753752
Molecular FormulaC25H21FN6O4S
Molecular Weight520.55 g/mol
Exact Mass520.13
IUPAC Name3-[6-[2-fluoro-4-(3-sulfamoyl-4-pyridinyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide
SMILESNC(=O)c1cccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccncc4S(N)(=O)=O)cc2F)NC3)c1
InChIInChI=1S/C25H21FN6O4S/c26-19-9-14(17-6-7-29-12-23(17)37(28,35)36)4-5-18(19)20-10-22(33)24-21(11-30-20)31-13-32(24)16-3-1-2-15(8-16)25(27)34/h1-9,12-13,20,30H,10-11H2,(H2,27,34)(H2,28,35,36)
InChIKeyAOIKQMNFSFWLLQ-UHFFFAOYSA-N
XLogP2.24
TPSA163.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-fluoro-4-(3-sulfamoyl-4-pyridinyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide?
The IUPAC name of 3-[6-[2-fluoro-4-(3-sulfamoyl-4-pyridinyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide (CID 18753752) is 3-[6-[2-fluoro-4-(3-sulfamoyl-4-pyridinyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide.
What is the SMILES notation for 3-[6-[2-fluoro-4-(3-sulfamoyl-4-pyridinyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide?
The canonical SMILES for 3-[6-[2-fluoro-4-(3-sulfamoyl-4-pyridinyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide is NC(=O)c1cccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccncc4S(N)(=O)=O)cc2F)NC3)c1.
What is the InChIKey of 3-[6-[2-fluoro-4-(3-sulfamoyl-4-pyridinyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide?
The InChIKey is AOIKQMNFSFWLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O4S/c26-19-9-14(17-6-7-29-12-23(17)37(28,35)36)4-5-18(19)20-10-22(33)24-21(11-30-20)31-13-32(24)16-3-1-2-15(8-16)25(27)34/h1-9,12-13,20,30H,10-11H2,(H2,27,34)(H2,28,35,36).
What are the key properties of 3-[6-[2-fluoro-4-(3-sulfamoyl-4-pyridinyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide?
3-[6-[2-fluoro-4-(3-sulfamoyl-4-pyridinyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide has a molecular weight of 520.55 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-fluoro-4-(3-sulfamoyl-4-pyridinyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide is sourced from PubChem (CID 18753752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).