1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one

C17H17FN2O2 — CID 136520306

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one
SMILESCOc1ccc(CN2CCNC(=O)c3ccccc32)cc1F
InChIInChI=1S/C17H17FN2O2/c1-22-16-7-6-12(10-14(16)18)11-20-9-8-19-17(21)13-4-2-3-5-15(13)20/h2-7,10H,8-9,11H2,1H3,(H,19,21)
InChIKeyOMQDIVAKTUQOPV-UHFFFAOYSA-N
MW300.33 g/mol
LogP2.58
Rot. Bonds3

About 1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one

1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one (PubChem CID 136520306) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one
PubChem CID136520306
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one
SMILESCOc1ccc(CN2CCNC(=O)c3ccccc32)cc1F
InChIInChI=1S/C17H17FN2O2/c1-22-16-7-6-12(10-14(16)18)11-20-9-8-19-17(21)13-4-2-3-5-15(13)20/h2-7,10H,8-9,11H2,1H3,(H,19,21)
InChIKeyOMQDIVAKTUQOPV-UHFFFAOYSA-N
XLogP2.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one (CID 136520306) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one is COc1ccc(CN2CCNC(=O)c3ccccc32)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The InChIKey is OMQDIVAKTUQOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2/c1-22-16-7-6-12(10-14(16)18)11-20-9-8-19-17(21)13-4-2-3-5-15(13)20/h2-7,10H,8-9,11H2,1H3,(H,19,21).
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one has a molecular weight of 300.33 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 136520306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).