(7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone

C18H23FN4O — CID 75375872

IUPAC(7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCCN(C)c3cc(F)ccc32)nn1C
InChIInChI=1S/C18H23FN4O/c1-12(2)16-11-14(20-22(16)4)18(24)23-9-5-8-21(3)17-10-13(19)6-7-15(17)23/h6-7,10-12H,5,8-9H2,1-4H3
InChIKeyHGNWANCZAPUTFK-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.17
Rot. Bonds2

About (7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone

(7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone (PubChem CID 75375872) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is (7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone
PubChem CID75375872
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name(7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCCN(C)c3cc(F)ccc32)nn1C
InChIInChI=1S/C18H23FN4O/c1-12(2)16-11-14(20-22(16)4)18(24)23-9-5-8-21(3)17-10-13(19)6-7-15(17)23/h6-7,10-12H,5,8-9H2,1-4H3
InChIKeyHGNWANCZAPUTFK-UHFFFAOYSA-N
XLogP3.17
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone?
The IUPAC name of (7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone (CID 75375872) is (7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone.
What is the SMILES notation for (7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone?
The canonical SMILES for (7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone is CC(C)c1cc(C(=O)N2CCCN(C)c3cc(F)ccc32)nn1C.
What is the InChIKey of (7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone?
The InChIKey is HGNWANCZAPUTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-12(2)16-11-14(20-22(16)4)18(24)23-9-5-8-21(3)17-10-13(19)6-7-15(17)23/h6-7,10-12H,5,8-9H2,1-4H3.
What are the key properties of (7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone?
(7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone has a molecular weight of 330.41 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 75375872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).