1-benzyl-7-[(3-chlorophenyl)methyl]-2-[[(3-fluorophenyl)methylamino]methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one

C28H27ClFN5O — CID 134808654

IUPAC1-benzyl-7-[(3-chlorophenyl)methyl]-2-[[(3-fluorophenyl)methylamino]methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one
SMILESO=C1c2c(nc(CNCc3cccc(F)c3)n2Cc2ccccc2)NCCN1Cc1cccc(Cl)c1
InChIInChI=1S/C28H27ClFN5O/c29-23-10-4-9-22(14-23)18-34-13-12-32-27-26(28(34)36)35(19-20-6-2-1-3-7-20)25(33-27)17-31-16-21-8-5-11-24(30)15-21/h1-11,14-15,31-32H,12-13,16-19H2
InChIKeyRUMUSBOGALJAKX-UHFFFAOYSA-N
MW504.01 g/mol
LogP5.08
Rot. Bonds8

About 1-benzyl-7-[(3-chlorophenyl)methyl]-2-[[(3-fluorophenyl)methylamino]methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one

1-benzyl-7-[(3-chlorophenyl)methyl]-2-[[(3-fluorophenyl)methylamino]methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one (PubChem CID 134808654) has the molecular formula C28H27ClFN5O and a molecular weight of 504.01 g/mol. Its IUPAC name is 1-benzyl-7-[(3-chlorophenyl)methyl]-2-[[(3-fluorophenyl)methylamino]methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name1-benzyl-7-[(3-chlorophenyl)methyl]-2-[[(3-fluorophenyl)methylamino]methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one
PubChem CID134808654
Molecular FormulaC28H27ClFN5O
Molecular Weight504.01 g/mol
Exact Mass503.19
IUPAC Name1-benzyl-7-[(3-chlorophenyl)methyl]-2-[[(3-fluorophenyl)methylamino]methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one
SMILESO=C1c2c(nc(CNCc3cccc(F)c3)n2Cc2ccccc2)NCCN1Cc1cccc(Cl)c1
InChIInChI=1S/C28H27ClFN5O/c29-23-10-4-9-22(14-23)18-34-13-12-32-27-26(28(34)36)35(19-20-6-2-1-3-7-20)25(33-27)17-31-16-21-8-5-11-24(30)15-21/h1-11,14-15,31-32H,12-13,16-19H2
InChIKeyRUMUSBOGALJAKX-UHFFFAOYSA-N
XLogP5.08
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.01
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-[(3-chlorophenyl)methyl]-2-[[(3-fluorophenyl)methylamino]methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one?
The IUPAC name of 1-benzyl-7-[(3-chlorophenyl)methyl]-2-[[(3-fluorophenyl)methylamino]methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one (CID 134808654) is 1-benzyl-7-[(3-chlorophenyl)methyl]-2-[[(3-fluorophenyl)methylamino]methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one.
What is the SMILES notation for 1-benzyl-7-[(3-chlorophenyl)methyl]-2-[[(3-fluorophenyl)methylamino]methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one?
The canonical SMILES for 1-benzyl-7-[(3-chlorophenyl)methyl]-2-[[(3-fluorophenyl)methylamino]methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one is O=C1c2c(nc(CNCc3cccc(F)c3)n2Cc2ccccc2)NCCN1Cc1cccc(Cl)c1.
What is the InChIKey of 1-benzyl-7-[(3-chlorophenyl)methyl]-2-[[(3-fluorophenyl)methylamino]methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one?
The InChIKey is RUMUSBOGALJAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O/c29-23-10-4-9-22(14-23)18-34-13-12-32-27-26(28(34)36)35(19-20-6-2-1-3-7-20)25(33-27)17-31-16-21-8-5-11-24(30)15-21/h1-11,14-15,31-32H,12-13,16-19H2.
What are the key properties of 1-benzyl-7-[(3-chlorophenyl)methyl]-2-[[(3-fluorophenyl)methylamino]methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one?
1-benzyl-7-[(3-chlorophenyl)methyl]-2-[[(3-fluorophenyl)methylamino]methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one has a molecular weight of 504.01 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-[(3-chlorophenyl)methyl]-2-[[(3-fluorophenyl)methylamino]methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one is sourced from PubChem (CID 134808654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).