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

C29H29FN4O3 — CID 18753950

IUPAC6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
SMILESCOc1ccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccccc4CNCCO)cc2F)NC3)cc1
InChIInChI=1S/C29H29FN4O3/c1-37-22-9-7-21(8-10-22)34-18-33-27-17-32-26(15-28(36)29(27)34)24-11-6-19(14-25(24)30)23-5-3-2-4-20(23)16-31-12-13-35/h2-11,14,18,26,31-32,35H,12-13,15-17H2,1H3
InChIKeyZOJPMYJKJONLBM-UHFFFAOYSA-N
MW500.57 g/mol
LogP4.19
Rot. Bonds8

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

6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one (PubChem CID 18753950) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is 6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one.

Molecular Properties

Compound Name6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
PubChem CID18753950
Molecular FormulaC29H29FN4O3
Molecular Weight500.57 g/mol
Exact Mass500.22
IUPAC Name6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
SMILESCOc1ccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccccc4CNCCO)cc2F)NC3)cc1
InChIInChI=1S/C29H29FN4O3/c1-37-22-9-7-21(8-10-22)34-18-33-27-17-32-26(15-28(36)29(27)34)24-11-6-19(14-25(24)30)23-5-3-2-4-20(23)16-31-12-13-35/h2-11,14,18,26,31-32,35H,12-13,15-17H2,1H3
InChIKeyZOJPMYJKJONLBM-UHFFFAOYSA-N
XLogP4.19
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide
CID 18753907
1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
CID 18753941
6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-5,6-dihydro-4H-imidazo[4,5-c]pyridin-7-one
CID 18754026
1-[3-(aminomethyl)phenyl]-6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
CID 18753946
1-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one
CID 18753866
2-[4-[1-(4-methoxyphenyl)-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-6-yl]phenyl]benzenesulfonamide
CID 18753806
1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-5,6-dihydro-4H-imidazo[4,5-c]pyridin-7-one
CID 18753979
1-[2-fluoro-4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one
CID 20610938
1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one
CID 18754092
7-(4-methoxyphenyl)-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]purin-6-one
CID 18753728
1-(4-methoxyphenyl)-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]imidazo[4,5-c]pyridin-7-ol
CID 90844831
(7R)-7-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 51721364

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The IUPAC name of 6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one (CID 18753950) is 6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one.
What is the SMILES notation for 6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The canonical SMILES for 6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one is COc1ccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccccc4CNCCO)cc2F)NC3)cc1.
What is the InChIKey of 6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The InChIKey is ZOJPMYJKJONLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-37-22-9-7-21(8-10-22)34-18-33-27-17-32-26(15-28(36)29(27)34)24-11-6-19(14-25(24)30)23-5-3-2-4-20(23)16-31-12-13-35/h2-11,14,18,26,31-32,35H,12-13,15-17H2,1H3.
What are the key properties of 6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one has a molecular weight of 500.57 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one is sourced from PubChem (CID 18753950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).