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

C17H17ClFN3O3 — CID 90429779

IUPAC6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCCC4)cc2NC1=O
InChIInChI=1S/C17H17ClFN3O3/c1-9-16(23)20-12-7-10(11(19)8-13(12)25-9)14-15(18)21-5-3-2-4-6-22(21)17(14)24/h7-9H,2-6H2,1H3,(H,20,23)
InChIKeyCHZHTKACRMEEJO-UHFFFAOYSA-N
MW365.79 g/mol
LogP3.01
Rot. Bonds1

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

6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 90429779) has the molecular formula C17H17ClFN3O3 and a molecular weight of 365.79 g/mol. Its IUPAC name is 6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID90429779
Molecular FormulaC17H17ClFN3O3
Molecular Weight365.79 g/mol
Exact Mass365.09
IUPAC Name6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCCC4)cc2NC1=O
InChIInChI=1S/C17H17ClFN3O3/c1-9-16(23)20-12-7-10(11(19)8-13(12)25-9)14-15(18)21-5-3-2-4-6-22(21)17(14)24/h7-9H,2-6H2,1H3,(H,20,23)
InChIKeyCHZHTKACRMEEJO-UHFFFAOYSA-N
XLogP3.01
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one (CID 90429779) is 6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCCC4)cc2NC1=O.
What is the InChIKey of 6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is CHZHTKACRMEEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O3/c1-9-16(23)20-12-7-10(11(19)8-13(12)25-9)14-15(18)21-5-3-2-4-6-22(21)17(14)24/h7-9H,2-6H2,1H3,(H,20,23).
What are the key properties of 6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 365.79 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 90429779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).