4-[3-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazin-1-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

C35H37Cl2FN4O6 — CID 168975416

IUPAC4-[3-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazin-1-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
SMILESCOCCN1CCN(c2cc(Cl)c(C(=O)N3COc4c(cccc4-c4cc(N5C6CCC5COC6)c(C(=O)O)cc4F)C3)c(Cl)c2)CC1
InChIInChI=1S/C35H37Cl2FN4O6/c1-46-12-11-39-7-9-40(10-8-39)24-13-28(36)32(29(37)14-24)34(43)41-17-21-3-2-4-25(33(21)48-20-41)26-16-31(27(35(44)45)15-30(26)38)42-22-5-6-23(42)19-47-18-22/h2-4,13-16,22-23H,5-12,17-20H2,1H3,(H,44,45)
InChIKeyASCAQAHSOPNQIC-UHFFFAOYSA-N
MW699.61 g/mol
LogP5.63
Rot. Bonds8

About 4-[3-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazin-1-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-[4-(2-methoxyethyl)piperazin-1-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 168975416) has the molecular formula C35H37Cl2FN4O6 and a molecular weight of 699.61 g/mol. Its IUPAC name is 4-[3-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazin-1-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-[4-(2-methoxyethyl)piperazin-1-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 CID168975416
Molecular FormulaC35H37Cl2FN4O6
Molecular Weight699.61 g/mol
Exact Mass698.21
IUPAC Name4-[3-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazin-1-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
SMILESCOCCN1CCN(c2cc(Cl)c(C(=O)N3COc4c(cccc4-c4cc(N5C6CCC5COC6)c(C(=O)O)cc4F)C3)c(Cl)c2)CC1
InChIInChI=1S/C35H37Cl2FN4O6/c1-46-12-11-39-7-9-40(10-8-39)24-13-28(36)32(29(37)14-24)34(43)41-17-21-3-2-4-25(33(21)48-20-41)26-16-31(27(35(44)45)15-30(26)38)42-22-5-6-23(42)19-47-18-22/h2-4,13-16,22-23H,5-12,17-20H2,1H3,(H,44,45)
InChIKeyASCAQAHSOPNQIC-UHFFFAOYSA-N
XLogP5.63
TPSA95.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.61
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazin-1-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-[4-(2-methoxyethyl)piperazin-1-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-[4-(2-methoxyethyl)piperazin-1-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 168975416) is 4-[3-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazin-1-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-[4-(2-methoxyethyl)piperazin-1-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-[4-(2-methoxyethyl)piperazin-1-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 COCCN1CCN(c2cc(Cl)c(C(=O)N3COc4c(cccc4-c4cc(N5C6CCC5COC6)c(C(=O)O)cc4F)C3)c(Cl)c2)CC1.
What is the InChIKey of 4-[3-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazin-1-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 ASCAQAHSOPNQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2FN4O6/c1-46-12-11-39-7-9-40(10-8-39)24-13-28(36)32(29(37)14-24)34(43)41-17-21-3-2-4-25(33(21)48-20-41)26-16-31(27(35(44)45)15-30(26)38)42-22-5-6-23(42)19-47-18-22/h2-4,13-16,22-23H,5-12,17-20H2,1H3,(H,44,45).
What are the key properties of 4-[3-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazin-1-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-[4-(2-methoxyethyl)piperazin-1-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 699.61 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazin-1-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 168975416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).