4-[3-[2,6-dichloro-4-(6-hydroxy-6-methyl-2-azaspiro[3.3]heptan-2-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid

C35H34Cl2FN3O6 — CID 168975422

IUPAC4-[3-[2,6-dichloro-4-(6-hydroxy-6-methyl-2-azaspiro[3.3]heptan-2-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
SMILESCC1(O)CC2(CN(c3cc(Cl)c(C(=O)N4COc5c(cccc5-c5cc(N6C7CCC6COC7)c(C(=O)O)cc5F)C4)c(Cl)c3)C2)C1
InChIInChI=1S/C35H34Cl2FN3O6/c1-34(45)14-35(15-34)16-40(17-35)22-7-26(36)30(27(37)8-22)32(42)39-11-19-3-2-4-23(31(19)47-18-39)24-10-29(25(33(43)44)9-28(24)38)41-20-5-6-21(41)13-46-12-20/h2-4,7-10,20-21,45H,5-6,11-18H2,1H3,(H,43,44)
InChIKeyLLPCTCWSNZELCB-UHFFFAOYSA-N
MW682.58 g/mol
LogP6.21
Rot. Bonds5

About 4-[3-[2,6-dichloro-4-(6-hydroxy-6-methyl-2-azaspiro[3.3]heptan-2-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid

4-[3-[2,6-dichloro-4-(6-hydroxy-6-methyl-2-azaspiro[3.3]heptan-2-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid (PubChem CID 168975422) has the molecular formula C35H34Cl2FN3O6 and a molecular weight of 682.58 g/mol. Its IUPAC name is 4-[3-[2,6-dichloro-4-(6-hydroxy-6-methyl-2-azaspiro[3.3]heptan-2-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid.

Molecular Properties

Compound Name4-[3-[2,6-dichloro-4-(6-hydroxy-6-methyl-2-azaspiro[3.3]heptan-2-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
PubChem CID168975422
Molecular FormulaC35H34Cl2FN3O6
Molecular Weight682.58 g/mol
Exact Mass681.18
IUPAC Name4-[3-[2,6-dichloro-4-(6-hydroxy-6-methyl-2-azaspiro[3.3]heptan-2-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
SMILESCC1(O)CC2(CN(c3cc(Cl)c(C(=O)N4COc5c(cccc5-c5cc(N6C7CCC6COC7)c(C(=O)O)cc5F)C4)c(Cl)c3)C2)C1
InChIInChI=1S/C35H34Cl2FN3O6/c1-34(45)14-35(15-34)16-40(17-35)22-7-26(36)30(27(37)8-22)32(42)39-11-19-3-2-4-23(31(19)47-18-39)24-10-29(25(33(43)44)9-28(24)38)41-20-5-6-21(41)13-46-12-20/h2-4,7-10,20-21,45H,5-6,11-18H2,1H3,(H,43,44)
InChIKeyLLPCTCWSNZELCB-UHFFFAOYSA-N
XLogP6.21
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.58
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-[2,6-dichloro-4-(6-hydroxy-6-methyl-2-azaspiro[3.3]heptan-2-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,6-dichloro-4-(6-hydroxy-6-methyl-2-azaspiro[3.3]heptan-2-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid?
The IUPAC name of 4-[3-[2,6-dichloro-4-(6-hydroxy-6-methyl-2-azaspiro[3.3]heptan-2-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid (CID 168975422) is 4-[3-[2,6-dichloro-4-(6-hydroxy-6-methyl-2-azaspiro[3.3]heptan-2-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid.
What is the SMILES notation for 4-[3-[2,6-dichloro-4-(6-hydroxy-6-methyl-2-azaspiro[3.3]heptan-2-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid?
The canonical SMILES for 4-[3-[2,6-dichloro-4-(6-hydroxy-6-methyl-2-azaspiro[3.3]heptan-2-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid is CC1(O)CC2(CN(c3cc(Cl)c(C(=O)N4COc5c(cccc5-c5cc(N6C7CCC6COC7)c(C(=O)O)cc5F)C4)c(Cl)c3)C2)C1.
What is the InChIKey of 4-[3-[2,6-dichloro-4-(6-hydroxy-6-methyl-2-azaspiro[3.3]heptan-2-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid?
The InChIKey is LLPCTCWSNZELCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34Cl2FN3O6/c1-34(45)14-35(15-34)16-40(17-35)22-7-26(36)30(27(37)8-22)32(42)39-11-19-3-2-4-23(31(19)47-18-39)24-10-29(25(33(43)44)9-28(24)38)41-20-5-6-21(41)13-46-12-20/h2-4,7-10,20-21,45H,5-6,11-18H2,1H3,(H,43,44).
What are the key properties of 4-[3-[2,6-dichloro-4-(6-hydroxy-6-methyl-2-azaspiro[3.3]heptan-2-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid?
4-[3-[2,6-dichloro-4-(6-hydroxy-6-methyl-2-azaspiro[3.3]heptan-2-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid has a molecular weight of 682.58 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,6-dichloro-4-(6-hydroxy-6-methyl-2-azaspiro[3.3]heptan-2-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid is sourced from PubChem (CID 168975422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).