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

C31H31FN4O2 — CID 18753780

IUPAC6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
SMILESCOc1ccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccccc4CN4CCCC4)cc2F)NC3)cc1
InChIInChI=1S/C31H31FN4O2/c1-38-24-11-9-23(10-12-24)36-20-34-29-18-33-28(17-30(37)31(29)36)26-13-8-21(16-27(26)32)25-7-3-2-6-22(25)19-35-14-4-5-15-35/h2-3,6-13,16,20,28,33H,4-5,14-15,17-19H2,1H3
InChIKeyBEXLPZCINJTZFD-UHFFFAOYSA-N
MW510.61 g/mol
LogP5.70
Rot. Bonds6

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

6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one (PubChem CID 18753780) has the molecular formula C31H31FN4O2 and a molecular weight of 510.61 g/mol. Its IUPAC name is 6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one.

Molecular Properties

Compound Name6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
PubChem CID18753780
Molecular FormulaC31H31FN4O2
Molecular Weight510.61 g/mol
Exact Mass510.24
IUPAC Name6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
SMILESCOc1ccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccccc4CN4CCCC4)cc2F)NC3)cc1
InChIInChI=1S/C31H31FN4O2/c1-38-24-11-9-23(10-12-24)36-20-34-29-18-33-28(17-30(37)31(29)36)26-13-8-21(16-27(26)32)25-7-3-2-6-22(25)19-35-14-4-5-15-35/h2-3,6-13,16,20,28,33H,4-5,14-15,17-19H2,1H3
InChIKeyBEXLPZCINJTZFD-UHFFFAOYSA-N
XLogP5.70
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one (CID 18753780) is 6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one is COc1ccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccccc4CN4CCCC4)cc2F)NC3)cc1.
What is the InChIKey of 6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The InChIKey is BEXLPZCINJTZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O2/c1-38-24-11-9-23(10-12-24)36-20-34-29-18-33-28(17-30(37)31(29)36)26-13-8-21(16-27(26)32)25-7-3-2-6-22(25)19-35-14-4-5-15-35/h2-3,6-13,16,20,28,33H,4-5,14-15,17-19H2,1H3.
What are the key properties of 6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one has a molecular weight of 510.61 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one is sourced from PubChem (CID 18753780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).