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

C27H26FN5O — CID 18753796

IUPAC1-[3-(aminomethyl)phenyl]-6-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
SMILESNCc1cccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccccc4CN)cc2F)NC3)c1
InChIInChI=1S/C27H26FN5O/c28-23-11-18(21-7-2-1-5-19(21)14-30)8-9-22(23)24-12-26(34)27-25(15-31-24)32-16-33(27)20-6-3-4-17(10-20)13-29/h1-11,16,24,31H,12-15,29-30H2
InChIKeyBAKSAZDKMCXNSG-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.01
Rot. Bonds5

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

1-[3-(aminomethyl)phenyl]-6-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one (PubChem CID 18753796) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-6-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-6-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
PubChem CID18753796
Molecular FormulaC27H26FN5O
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC Name1-[3-(aminomethyl)phenyl]-6-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
SMILESNCc1cccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccccc4CN)cc2F)NC3)c1
InChIInChI=1S/C27H26FN5O/c28-23-11-18(21-7-2-1-5-19(21)14-30)8-9-22(23)24-12-26(34)27-25(15-31-24)32-16-33(27)20-6-3-4-17(10-20)13-29/h1-11,16,24,31H,12-15,29-30H2
InChIKeyBAKSAZDKMCXNSG-UHFFFAOYSA-N
XLogP4.01
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-6-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-6-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one (CID 18753796) is 1-[3-(aminomethyl)phenyl]-6-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-6-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-6-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one is NCc1cccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccccc4CN)cc2F)NC3)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-6-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The InChIKey is BAKSAZDKMCXNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O/c28-23-11-18(21-7-2-1-5-19(21)14-30)8-9-22(23)24-12-26(34)27-25(15-31-24)32-16-33(27)20-6-3-4-17(10-20)13-29/h1-11,16,24,31H,12-15,29-30H2.
What are the key properties of 1-[3-(aminomethyl)phenyl]-6-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
1-[3-(aminomethyl)phenyl]-6-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one has a molecular weight of 455.54 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-6-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one is sourced from PubChem (CID 18753796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).