9-chloro-8-[7-chloro-4-(cyclopropylmethyl)-3-oxo-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one

C19H19Cl2N3O4 — CID 90429790

IUPAC9-chloro-8-[7-chloro-4-(cyclopropylmethyl)-3-oxo-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
SMILESO=C1COc2cc(Cl)c(-c3c(Cl)n4n(c3=O)CCOCC4)cc2N1CC1CC1
InChIInChI=1S/C19H19Cl2N3O4/c20-13-8-15-14(22(9-11-1-2-11)16(25)10-28-15)7-12(13)17-18(21)23-3-5-27-6-4-24(23)19(17)26/h7-8,11H,1-6,9-10H2
InChIKeyJUWBEQVHAYYYIU-UHFFFAOYSA-N
MW424.28 g/mol
LogP2.79
Rot. Bonds3

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

9-chloro-8-[7-chloro-4-(cyclopropylmethyl)-3-oxo-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (PubChem CID 90429790) has the molecular formula C19H19Cl2N3O4 and a molecular weight of 424.28 g/mol. Its IUPAC name is 9-chloro-8-[7-chloro-4-(cyclopropylmethyl)-3-oxo-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-chloro-4-(cyclopropylmethyl)-3-oxo-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
PubChem CID90429790
Molecular FormulaC19H19Cl2N3O4
Molecular Weight424.28 g/mol
Exact Mass423.08
IUPAC Name9-chloro-8-[7-chloro-4-(cyclopropylmethyl)-3-oxo-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
SMILESO=C1COc2cc(Cl)c(-c3c(Cl)n4n(c3=O)CCOCC4)cc2N1CC1CC1
InChIInChI=1S/C19H19Cl2N3O4/c20-13-8-15-14(22(9-11-1-2-11)16(25)10-28-15)7-12(13)17-18(21)23-3-5-27-6-4-24(23)19(17)26/h7-8,11H,1-6,9-10H2
InChIKeyJUWBEQVHAYYYIU-UHFFFAOYSA-N
XLogP2.79
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-8-[7-chloro-4-(cyclopropylmethyl)-3-oxo-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-chloro-4-(cyclopropylmethyl)-3-oxo-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (CID 90429790) is 9-chloro-8-[7-chloro-4-(cyclopropylmethyl)-3-oxo-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-chloro-4-(cyclopropylmethyl)-3-oxo-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-chloro-4-(cyclopropylmethyl)-3-oxo-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one is O=C1COc2cc(Cl)c(-c3c(Cl)n4n(c3=O)CCOCC4)cc2N1CC1CC1.
What is the InChIKey of 9-chloro-8-[7-chloro-4-(cyclopropylmethyl)-3-oxo-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The InChIKey is JUWBEQVHAYYYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O4/c20-13-8-15-14(22(9-11-1-2-11)16(25)10-28-15)7-12(13)17-18(21)23-3-5-27-6-4-24(23)19(17)26/h7-8,11H,1-6,9-10H2.
What are the key properties of 9-chloro-8-[7-chloro-4-(cyclopropylmethyl)-3-oxo-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
9-chloro-8-[7-chloro-4-(cyclopropylmethyl)-3-oxo-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one has a molecular weight of 424.28 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-8-[7-chloro-4-(cyclopropylmethyl)-3-oxo-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one is sourced from PubChem (CID 90429790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).