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

C24H23FN6O — CID 18753783

IUPAC1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
SMILESCc1nccn1-c1ccc(C2CC(=O)c3c(ncn3-c3cccc(CN)c3)CN2)c(F)c1
InChIInChI=1S/C24H23FN6O/c1-15-27-7-8-30(15)18-5-6-19(20(25)10-18)21-11-23(32)24-22(13-28-21)29-14-31(24)17-4-2-3-16(9-17)12-26/h2-10,14,21,28H,11-13,26H2,1H3
InChIKeyJTCXTNAOZNIHRI-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.38
Rot. Bonds4

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

1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one (PubChem CID 18753783) has the molecular formula C24H23FN6O and a molecular weight of 430.49 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
PubChem CID18753783
Molecular FormulaC24H23FN6O
Molecular Weight430.49 g/mol
Exact Mass430.19
IUPAC Name1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
SMILESCc1nccn1-c1ccc(C2CC(=O)c3c(ncn3-c3cccc(CN)c3)CN2)c(F)c1
InChIInChI=1S/C24H23FN6O/c1-15-27-7-8-30(15)18-5-6-19(20(25)10-18)21-11-23(32)24-22(13-28-21)29-14-31(24)17-4-2-3-16(9-17)12-26/h2-10,14,21,28H,11-13,26H2,1H3
InChIKeyJTCXTNAOZNIHRI-UHFFFAOYSA-N
XLogP3.38
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.38
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-methylimidazol-1-yl)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-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one (CID 18753783) is 1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylimidazol-1-yl)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-methylimidazol-1-yl)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-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one is Cc1nccn1-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-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The InChIKey is JTCXTNAOZNIHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O/c1-15-27-7-8-30(15)18-5-6-19(20(25)10-18)21-11-23(32)24-22(13-28-21)29-14-31(24)17-4-2-3-16(9-17)12-26/h2-10,14,21,28H,11-13,26H2,1H3.
What are the key properties of 1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one has a molecular weight of 430.49 g/mol, XLogP of 3.38, 4 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-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one is sourced from PubChem (CID 18753783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).