6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one

C29H29FN4O2 — CID 18753751

IUPAC6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
SMILESCOc1ccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccccc4CN(C)C)cc2F)NC3)cc1
InChIInChI=1S/C29H29FN4O2/c1-33(2)17-20-6-4-5-7-23(20)19-8-13-24(25(30)14-19)26-15-28(35)29-27(16-31-26)32-18-34(29)21-9-11-22(36-3)12-10-21/h4-14,18,26,31H,15-17H2,1-3H3
InChIKeyBWENRNFJTUHUKL-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.17
Rot. Bonds6

About 6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one

6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one (PubChem CID 18753751) has the molecular formula C29H29FN4O2 and a molecular weight of 484.58 g/mol. Its IUPAC name is 6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one.

Molecular Properties

Compound Name6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
PubChem CID18753751
Molecular FormulaC29H29FN4O2
Molecular Weight484.58 g/mol
Exact Mass484.23
IUPAC Name6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
SMILESCOc1ccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccccc4CN(C)C)cc2F)NC3)cc1
InChIInChI=1S/C29H29FN4O2/c1-33(2)17-20-6-4-5-7-23(20)19-8-13-24(25(30)14-19)26-15-28(35)29-27(16-31-26)32-18-34(29)21-9-11-22(36-3)12-10-21/h4-14,18,26,31H,15-17H2,1-3H3
InChIKeyBWENRNFJTUHUKL-UHFFFAOYSA-N
XLogP5.17
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The IUPAC name of 6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one (CID 18753751) is 6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one.
What is the SMILES notation for 6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The canonical SMILES for 6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one is COc1ccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccccc4CN(C)C)cc2F)NC3)cc1.
What is the InChIKey of 6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The InChIKey is BWENRNFJTUHUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O2/c1-33(2)17-20-6-4-5-7-23(20)19-8-13-24(25(30)14-19)26-15-28(35)29-27(16-31-26)32-18-34(29)21-9-11-22(36-3)12-10-21/h4-14,18,26,31H,15-17H2,1-3H3.
What are the key properties of 6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one has a molecular weight of 484.58 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one is sourced from PubChem (CID 18753751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).