9-chloro-8-(7-fluoro-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

C18H15ClFN3O4 — CID 90429740

IUPAC9-chloro-8-(7-fluoro-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)COc2cc(F)c(-c3c(Cl)n4n(c3=O)CCOCC4)cc21
InChIInChI=1S/C18H15ClFN3O4/c1-2-3-21-13-8-11(12(20)9-14(13)27-10-15(21)24)16-17(19)22-4-6-26-7-5-23(22)18(16)25/h1,8-9H,3-7,10H2
InChIKeyLYZZHVLTUYIULK-UHFFFAOYSA-N
MW391.79 g/mol
LogP1.50
Rot. Bonds2

About 9-chloro-8-(7-fluoro-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-(7-fluoro-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 90429740) has the molecular formula C18H15ClFN3O4 and a molecular weight of 391.79 g/mol. Its IUPAC name is 9-chloro-8-(7-fluoro-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-(7-fluoro-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 CID90429740
Molecular FormulaC18H15ClFN3O4
Molecular Weight391.79 g/mol
Exact Mass391.07
IUPAC Name9-chloro-8-(7-fluoro-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)COc2cc(F)c(-c3c(Cl)n4n(c3=O)CCOCC4)cc21
InChIInChI=1S/C18H15ClFN3O4/c1-2-3-21-13-8-11(12(20)9-14(13)27-10-15(21)24)16-17(19)22-4-6-26-7-5-23(22)18(16)25/h1,8-9H,3-7,10H2
InChIKeyLYZZHVLTUYIULK-UHFFFAOYSA-N
XLogP1.50
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 51.50
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-(7-fluoro-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-(7-fluoro-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 90429740) is 9-chloro-8-(7-fluoro-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-(7-fluoro-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-(7-fluoro-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)COc2cc(F)c(-c3c(Cl)n4n(c3=O)CCOCC4)cc21.
What is the InChIKey of 9-chloro-8-(7-fluoro-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 LYZZHVLTUYIULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O4/c1-2-3-21-13-8-11(12(20)9-14(13)27-10-15(21)24)16-17(19)22-4-6-26-7-5-23(22)18(16)25/h1,8-9H,3-7,10H2.
What are the key properties of 9-chloro-8-(7-fluoro-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-(7-fluoro-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 391.79 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-8-(7-fluoro-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 90429740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).