3-amino-5-[3-(fluoromethyl)phenyl]-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one

C17H16FN3O2 — CID 118328374

IUPAC3-amino-5-[3-(fluoromethyl)phenyl]-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1cccc2c1NC(=O)C(N)N=C2c1cccc(CF)c1
InChIInChI=1S/C17H16FN3O2/c1-23-13-7-3-6-12-14(11-5-2-4-10(8-11)9-18)20-16(19)17(22)21-15(12)13/h2-8,16H,9,19H2,1H3,(H,21,22)
InChIKeySNHZPMBWRVDKSL-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.24
Rot. Bonds3

About 3-amino-5-[3-(fluoromethyl)phenyl]-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one

3-amino-5-[3-(fluoromethyl)phenyl]-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 118328374) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-amino-5-[3-(fluoromethyl)phenyl]-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-5-[3-(fluoromethyl)phenyl]-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID118328374
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name3-amino-5-[3-(fluoromethyl)phenyl]-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1cccc2c1NC(=O)C(N)N=C2c1cccc(CF)c1
InChIInChI=1S/C17H16FN3O2/c1-23-13-7-3-6-12-14(11-5-2-4-10(8-11)9-18)20-16(19)17(22)21-15(12)13/h2-8,16H,9,19H2,1H3,(H,21,22)
InChIKeySNHZPMBWRVDKSL-UHFFFAOYSA-N
XLogP2.24
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-(fluoromethyl)phenyl]-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-5-[3-(fluoromethyl)phenyl]-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one (CID 118328374) is 3-amino-5-[3-(fluoromethyl)phenyl]-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-5-[3-(fluoromethyl)phenyl]-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-5-[3-(fluoromethyl)phenyl]-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one is COc1cccc2c1NC(=O)C(N)N=C2c1cccc(CF)c1.
What is the InChIKey of 3-amino-5-[3-(fluoromethyl)phenyl]-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is SNHZPMBWRVDKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-23-13-7-3-6-12-14(11-5-2-4-10(8-11)9-18)20-16(19)17(22)21-15(12)13/h2-8,16H,9,19H2,1H3,(H,21,22).
What are the key properties of 3-amino-5-[3-(fluoromethyl)phenyl]-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one?
3-amino-5-[3-(fluoromethyl)phenyl]-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 313.33 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3-(fluoromethyl)phenyl]-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 118328374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).