4-but-2-ynyl-6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-1,4-benzoxazin-3-one

C20H19ClFN3O3 — CID 90429757

IUPAC4-but-2-ynyl-6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-1,4-benzoxazin-3-one
SMILESCC#CCN1C(=O)COc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCCC4)cc21
InChIInChI=1S/C20H19ClFN3O3/c1-2-3-7-23-15-10-13(14(22)11-16(15)28-12-17(23)26)18-19(21)24-8-5-4-6-9-25(24)20(18)27/h10-11H,4-9,12H2,1H3
InChIKeyHMXIHHGKBAUXQM-UHFFFAOYSA-N
MW403.84 g/mol
LogP3.04
Rot. Bonds2

About 4-but-2-ynyl-6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-1,4-benzoxazin-3-one

4-but-2-ynyl-6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-1,4-benzoxazin-3-one (PubChem CID 90429757) has the molecular formula C20H19ClFN3O3 and a molecular weight of 403.84 g/mol. Its IUPAC name is 4-but-2-ynyl-6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-but-2-ynyl-6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-1,4-benzoxazin-3-one
PubChem CID90429757
Molecular FormulaC20H19ClFN3O3
Molecular Weight403.84 g/mol
Exact Mass403.11
IUPAC Name4-but-2-ynyl-6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-1,4-benzoxazin-3-one
SMILESCC#CCN1C(=O)COc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCCC4)cc21
InChIInChI=1S/C20H19ClFN3O3/c1-2-3-7-23-15-10-13(14(22)11-16(15)28-12-17(23)26)18-19(21)24-8-5-4-6-9-25(24)20(18)27/h10-11H,4-9,12H2,1H3
InChIKeyHMXIHHGKBAUXQM-UHFFFAOYSA-N
XLogP3.04
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-but-2-ynyl-6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynyl-6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-1,4-benzoxazin-3-one?
The IUPAC name of 4-but-2-ynyl-6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-1,4-benzoxazin-3-one (CID 90429757) is 4-but-2-ynyl-6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-but-2-ynyl-6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-but-2-ynyl-6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-1,4-benzoxazin-3-one is CC#CCN1C(=O)COc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCCC4)cc21.
What is the InChIKey of 4-but-2-ynyl-6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-1,4-benzoxazin-3-one?
The InChIKey is HMXIHHGKBAUXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3/c1-2-3-7-23-15-10-13(14(22)11-16(15)28-12-17(23)26)18-19(21)24-8-5-4-6-9-25(24)20(18)27/h10-11H,4-9,12H2,1H3.
What are the key properties of 4-but-2-ynyl-6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-1,4-benzoxazin-3-one?
4-but-2-ynyl-6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-1,4-benzoxazin-3-one has a molecular weight of 403.84 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynyl-6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-1,4-benzoxazin-3-one is sourced from PubChem (CID 90429757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).