1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one

C27H25FN4O3S — CID 18753941

IUPAC1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
SMILESCS(=O)(=O)c1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3cccc(CN)c3)CN2)c(F)c1
InChIInChI=1S/C27H25FN4O3S/c1-36(34,35)26-8-3-2-7-20(26)18-9-10-21(22(28)12-18)23-13-25(33)27-24(15-30-23)31-16-32(27)19-6-4-5-17(11-19)14-29/h2-12,16,23,30H,13-15,29H2,1H3
InChIKeyGITZUUZAZAADMW-UHFFFAOYSA-N
MW504.59 g/mol
LogP3.96
Rot. Bonds5

About 1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one

1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one (PubChem CID 18753941) has the molecular formula C27H25FN4O3S and a molecular weight of 504.59 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
PubChem CID18753941
Molecular FormulaC27H25FN4O3S
Molecular Weight504.59 g/mol
Exact Mass504.16
IUPAC Name1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
SMILESCS(=O)(=O)c1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3cccc(CN)c3)CN2)c(F)c1
InChIInChI=1S/C27H25FN4O3S/c1-36(34,35)26-8-3-2-7-20(26)18-9-10-21(22(28)12-18)23-13-25(33)27-24(15-30-23)31-16-32(27)19-6-4-5-17(11-19)14-29/h2-12,16,23,30H,13-15,29H2,1H3
InChIKeyGITZUUZAZAADMW-UHFFFAOYSA-N
XLogP3.96
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one (CID 18753941) is 1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one is CS(=O)(=O)c1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3cccc(CN)c3)CN2)c(F)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The InChIKey is GITZUUZAZAADMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3S/c1-36(34,35)26-8-3-2-7-20(26)18-9-10-21(22(28)12-18)23-13-25(33)27-24(15-30-23)31-16-32(27)19-6-4-5-17(11-19)14-29/h2-12,16,23,30H,13-15,29H2,1H3.
What are the key properties of 1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one has a molecular weight of 504.59 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one is sourced from PubChem (CID 18753941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).