4-[4-[1-[3-(aminomethyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]-3-fluorophenyl]pyridine-3-sulfonamide

C25H23FN6O3S — CID 18753724

IUPAC4-[4-[1-[3-(aminomethyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]-3-fluorophenyl]pyridine-3-sulfonamide
SMILESNCc1cccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccncc4S(N)(=O)=O)cc2F)NC3)c1
InChIInChI=1S/C25H23FN6O3S/c26-20-9-16(18-6-7-29-13-24(18)36(28,34)35)4-5-19(20)21-10-23(33)25-22(12-30-21)31-14-32(25)17-3-1-2-15(8-17)11-27/h1-9,13-14,21,30H,10-12,27H2,(H2,28,34,35)
InChIKeyHWKGZFDALOQTKL-UHFFFAOYSA-N
MW506.56 g/mol
LogP2.60
Rot. Bonds5

About 4-[4-[1-[3-(aminomethyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]-3-fluorophenyl]pyridine-3-sulfonamide

4-[4-[1-[3-(aminomethyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]-3-fluorophenyl]pyridine-3-sulfonamide (PubChem CID 18753724) has the molecular formula C25H23FN6O3S and a molecular weight of 506.56 g/mol. Its IUPAC name is 4-[4-[1-[3-(aminomethyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]-3-fluorophenyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name4-[4-[1-[3-(aminomethyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]-3-fluorophenyl]pyridine-3-sulfonamide
PubChem CID18753724
Molecular FormulaC25H23FN6O3S
Molecular Weight506.56 g/mol
Exact Mass506.15
IUPAC Name4-[4-[1-[3-(aminomethyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]-3-fluorophenyl]pyridine-3-sulfonamide
SMILESNCc1cccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccncc4S(N)(=O)=O)cc2F)NC3)c1
InChIInChI=1S/C25H23FN6O3S/c26-20-9-16(18-6-7-29-13-24(18)36(28,34)35)4-5-19(20)21-10-23(33)25-22(12-30-21)31-14-32(25)17-3-1-2-15(8-17)11-27/h1-9,13-14,21,30H,10-12,27H2,(H2,28,34,35)
InChIKeyHWKGZFDALOQTKL-UHFFFAOYSA-N
XLogP2.60
TPSA145.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[3-(aminomethyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]-3-fluorophenyl]pyridine-3-sulfonamide?
The IUPAC name of 4-[4-[1-[3-(aminomethyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]-3-fluorophenyl]pyridine-3-sulfonamide (CID 18753724) is 4-[4-[1-[3-(aminomethyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]-3-fluorophenyl]pyridine-3-sulfonamide.
What is the SMILES notation for 4-[4-[1-[3-(aminomethyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]-3-fluorophenyl]pyridine-3-sulfonamide?
The canonical SMILES for 4-[4-[1-[3-(aminomethyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]-3-fluorophenyl]pyridine-3-sulfonamide is NCc1cccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccncc4S(N)(=O)=O)cc2F)NC3)c1.
What is the InChIKey of 4-[4-[1-[3-(aminomethyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]-3-fluorophenyl]pyridine-3-sulfonamide?
The InChIKey is HWKGZFDALOQTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3S/c26-20-9-16(18-6-7-29-13-24(18)36(28,34)35)4-5-19(20)21-10-23(33)25-22(12-30-21)31-14-32(25)17-3-1-2-15(8-17)11-27/h1-9,13-14,21,30H,10-12,27H2,(H2,28,34,35).
What are the key properties of 4-[4-[1-[3-(aminomethyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]-3-fluorophenyl]pyridine-3-sulfonamide?
4-[4-[1-[3-(aminomethyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]-3-fluorophenyl]pyridine-3-sulfonamide has a molecular weight of 506.56 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[3-(aminomethyl)phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-6-yl]-3-fluorophenyl]pyridine-3-sulfonamide is sourced from PubChem (CID 18753724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).