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

C20H19FN4O — CID 126805078

IUPAC7-fluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCc1nn(-c2ccccc2)cc1CN1CCC(=O)Nc2cc(F)ccc21
InChIInChI=1S/C20H19FN4O/c1-14-15(13-25(23-14)17-5-3-2-4-6-17)12-24-10-9-20(26)22-18-11-16(21)7-8-19(18)24/h2-8,11,13H,9-10,12H2,1H3,(H,22,26)
InChIKeyXMIRCPFAXBBMHA-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.67
Rot. Bonds3

About 7-fluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one

7-fluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one (PubChem CID 126805078) has the molecular formula C20H19FN4O and a molecular weight of 350.40 g/mol. Its IUPAC name is 7-fluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name7-fluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one
PubChem CID126805078
Molecular FormulaC20H19FN4O
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC Name7-fluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCc1nn(-c2ccccc2)cc1CN1CCC(=O)Nc2cc(F)ccc21
InChIInChI=1S/C20H19FN4O/c1-14-15(13-25(23-14)17-5-3-2-4-6-17)12-24-10-9-20(26)22-18-11-16(21)7-8-19(18)24/h2-8,11,13H,9-10,12H2,1H3,(H,22,26)
InChIKeyXMIRCPFAXBBMHA-UHFFFAOYSA-N
XLogP3.67
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The IUPAC name of 7-fluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one (CID 126805078) is 7-fluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 7-fluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The canonical SMILES for 7-fluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one is Cc1nn(-c2ccccc2)cc1CN1CCC(=O)Nc2cc(F)ccc21.
What is the InChIKey of 7-fluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The InChIKey is XMIRCPFAXBBMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O/c1-14-15(13-25(23-14)17-5-3-2-4-6-17)12-24-10-9-20(26)22-18-11-16(21)7-8-19(18)24/h2-8,11,13H,9-10,12H2,1H3,(H,22,26).
What are the key properties of 7-fluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
7-fluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one has a molecular weight of 350.40 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 126805078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).