6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one

C22H11Cl2F7N8O2 — CID 59530052

IUPAC6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc2c(=O)oc(-c3cc(Cn4nnc(C(F)(F)C(F)(F)C(F)(F)F)n4)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C22H11Cl2F7N8O2/c1-9-5-10(23)6-12-15(9)33-17(41-18(12)40)14-7-11(35-39(14)16-13(24)3-2-4-32-16)8-38-36-19(34-37-38)20(25,26)21(27,28)22(29,30)31/h2-7H,8H2,1H3
InChIKeyMXEOYLIFVKPJRG-UHFFFAOYSA-N
MW623.28 g/mol
LogP5.38
Rot. Bonds6

About 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one

6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one (PubChem CID 59530052) has the molecular formula C22H11Cl2F7N8O2 and a molecular weight of 623.28 g/mol. Its IUPAC name is 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
PubChem CID59530052
Molecular FormulaC22H11Cl2F7N8O2
Molecular Weight623.28 g/mol
Exact Mass622.03
IUPAC Name6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc2c(=O)oc(-c3cc(Cn4nnc(C(F)(F)C(F)(F)C(F)(F)F)n4)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C22H11Cl2F7N8O2/c1-9-5-10(23)6-12-15(9)33-17(41-18(12)40)14-7-11(35-39(14)16-13(24)3-2-4-32-16)8-38-36-19(34-37-38)20(25,26)21(27,28)22(29,30)31/h2-7H,8H2,1H3
InChIKeyMXEOYLIFVKPJRG-UHFFFAOYSA-N
XLogP5.38
TPSA117.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.28
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one (CID 59530052) is 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one is Cc1cc(Cl)cc2c(=O)oc(-c3cc(Cn4nnc(C(F)(F)C(F)(F)C(F)(F)F)n4)nn3-c3ncccc3Cl)nc12.
What is the InChIKey of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The InChIKey is MXEOYLIFVKPJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11Cl2F7N8O2/c1-9-5-10(23)6-12-15(9)33-17(41-18(12)40)14-7-11(35-39(14)16-13(24)3-2-4-32-16)8-38-36-19(34-37-38)20(25,26)21(27,28)22(29,30)31/h2-7H,8H2,1H3.
What are the key properties of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one has a molecular weight of 623.28 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 59530052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).