9-chloro-8-[(2R)-7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one

C19H17ClFN3O4 — CID 90429758

IUPAC9-chloro-8-[(2R)-7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
SMILESC#CCN1C(=O)[C@@H](C)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCOCC4)cc21
InChIInChI=1S/C19H17ClFN3O4/c1-3-4-22-14-9-12(13(21)10-15(14)28-11(2)18(22)25)16-17(20)23-5-7-27-8-6-24(23)19(16)26/h1,9-11H,4-8H2,2H3/t11-/m1/s1
InChIKeyZEILKSQUYBVVDQ-LLVKDONJSA-N
MW405.81 g/mol
LogP1.89
Rot. Bonds2

About 9-chloro-8-[(2R)-7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one

9-chloro-8-[(2R)-7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (PubChem CID 90429758) has the molecular formula C19H17ClFN3O4 and a molecular weight of 405.81 g/mol. Its IUPAC name is 9-chloro-8-[(2R)-7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one.

Molecular Properties

Compound Name9-chloro-8-[(2R)-7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
PubChem CID90429758
Molecular FormulaC19H17ClFN3O4
Molecular Weight405.81 g/mol
Exact Mass405.09
IUPAC Name9-chloro-8-[(2R)-7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
SMILESC#CCN1C(=O)[C@@H](C)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCOCC4)cc21
InChIInChI=1S/C19H17ClFN3O4/c1-3-4-22-14-9-12(13(21)10-15(14)28-11(2)18(22)25)16-17(20)23-5-7-27-8-6-24(23)19(16)26/h1,9-11H,4-8H2,2H3/t11-/m1/s1
InChIKeyZEILKSQUYBVVDQ-LLVKDONJSA-N
XLogP1.89
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.81
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-8-[(2R)-7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The IUPAC name of 9-chloro-8-[(2R)-7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (CID 90429758) is 9-chloro-8-[(2R)-7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one.
What is the SMILES notation for 9-chloro-8-[(2R)-7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The canonical SMILES for 9-chloro-8-[(2R)-7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one is C#CCN1C(=O)[C@@H](C)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCOCC4)cc21.
What is the InChIKey of 9-chloro-8-[(2R)-7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The InChIKey is ZEILKSQUYBVVDQ-LLVKDONJSA-N. The full InChI is InChI=1S/C19H17ClFN3O4/c1-3-4-22-14-9-12(13(21)10-15(14)28-11(2)18(22)25)16-17(20)23-5-7-27-8-6-24(23)19(16)26/h1,9-11H,4-8H2,2H3/t11-/m1/s1.
What are the key properties of 9-chloro-8-[(2R)-7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
9-chloro-8-[(2R)-7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one has a molecular weight of 405.81 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-8-[(2R)-7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one is sourced from PubChem (CID 90429758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).