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

C24H25FN4O2 — CID 134805246

IUPAC1-benzyl-7-(cyclopropylmethyl)-2-[(3-fluorophenoxy)methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one
SMILESO=C1c2c(nc(COc3cccc(F)c3)n2Cc2ccccc2)NCCN1CC1CC1
InChIInChI=1S/C24H25FN4O2/c25-19-7-4-8-20(13-19)31-16-21-27-23-22(29(21)15-17-5-2-1-3-6-17)24(30)28(12-11-26-23)14-18-9-10-18/h1-8,13,18,26H,9-12,14-16H2
InChIKeyRESVTPQHMWULEL-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.93
Rot. Bonds7

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

1-benzyl-7-(cyclopropylmethyl)-2-[(3-fluorophenoxy)methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one (PubChem CID 134805246) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-benzyl-7-(cyclopropylmethyl)-2-[(3-fluorophenoxy)methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name1-benzyl-7-(cyclopropylmethyl)-2-[(3-fluorophenoxy)methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one
PubChem CID134805246
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name1-benzyl-7-(cyclopropylmethyl)-2-[(3-fluorophenoxy)methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one
SMILESO=C1c2c(nc(COc3cccc(F)c3)n2Cc2ccccc2)NCCN1CC1CC1
InChIInChI=1S/C24H25FN4O2/c25-19-7-4-8-20(13-19)31-16-21-27-23-22(29(21)15-17-5-2-1-3-6-17)24(30)28(12-11-26-23)14-18-9-10-18/h1-8,13,18,26H,9-12,14-16H2
InChIKeyRESVTPQHMWULEL-UHFFFAOYSA-N
XLogP3.93
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-(cyclopropylmethyl)-2-[(3-fluorophenoxy)methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one?
The IUPAC name of 1-benzyl-7-(cyclopropylmethyl)-2-[(3-fluorophenoxy)methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one (CID 134805246) is 1-benzyl-7-(cyclopropylmethyl)-2-[(3-fluorophenoxy)methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one.
What is the SMILES notation for 1-benzyl-7-(cyclopropylmethyl)-2-[(3-fluorophenoxy)methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one?
The canonical SMILES for 1-benzyl-7-(cyclopropylmethyl)-2-[(3-fluorophenoxy)methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one is O=C1c2c(nc(COc3cccc(F)c3)n2Cc2ccccc2)NCCN1CC1CC1.
What is the InChIKey of 1-benzyl-7-(cyclopropylmethyl)-2-[(3-fluorophenoxy)methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one?
The InChIKey is RESVTPQHMWULEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c25-19-7-4-8-20(13-19)31-16-21-27-23-22(29(21)15-17-5-2-1-3-6-17)24(30)28(12-11-26-23)14-18-9-10-18/h1-8,13,18,26H,9-12,14-16H2.
What are the key properties of 1-benzyl-7-(cyclopropylmethyl)-2-[(3-fluorophenoxy)methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one?
1-benzyl-7-(cyclopropylmethyl)-2-[(3-fluorophenoxy)methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one has a molecular weight of 420.49 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-(cyclopropylmethyl)-2-[(3-fluorophenoxy)methyl]-5,6-dihydro-4H-imidazo[4,5-e][1,4]diazepin-8-one is sourced from PubChem (CID 134805246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).