4-[3-[2,6-dichloro-4-[(3R)-3-methylpiperazin-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

C33H33Cl2FN4O5 — CID 168975407

IUPAC4-[3-[2,6-dichloro-4-[(3R)-3-methylpiperazin-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
SMILESC[C@@H]1CN(c2cc(Cl)c(C(=O)N3COc4c(cccc4-c4cc(N5C6CCC5COC6)c(C(=O)O)cc4F)C3)c(Cl)c2)CCN1
InChIInChI=1S/C33H33Cl2FN4O5/c1-18-13-38(8-7-37-18)22-9-26(34)30(27(35)10-22)32(41)39-14-19-3-2-4-23(31(19)45-17-39)24-12-29(25(33(42)43)11-28(24)36)40-20-5-6-21(40)16-44-15-20/h2-4,9-12,18,20-21,37H,5-8,13-17H2,1H3,(H,42,43)/t18-,20?,21?/m1/s1
InChIKeyBSNVZBWLXFZEEG-KMFTYDHNSA-N
MW655.55 g/mol
LogP5.66
Rot. Bonds5

About 4-[3-[2,6-dichloro-4-[(3R)-3-methylpiperazin-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-[(3R)-3-methylpiperazin-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 168975407) has the molecular formula C33H33Cl2FN4O5 and a molecular weight of 655.55 g/mol. Its IUPAC name is 4-[3-[2,6-dichloro-4-[(3R)-3-methylpiperazin-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-[(3R)-3-methylpiperazin-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 CID168975407
Molecular FormulaC33H33Cl2FN4O5
Molecular Weight655.55 g/mol
Exact Mass654.18
IUPAC Name4-[3-[2,6-dichloro-4-[(3R)-3-methylpiperazin-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
SMILESC[C@@H]1CN(c2cc(Cl)c(C(=O)N3COc4c(cccc4-c4cc(N5C6CCC5COC6)c(C(=O)O)cc4F)C3)c(Cl)c2)CCN1
InChIInChI=1S/C33H33Cl2FN4O5/c1-18-13-38(8-7-37-18)22-9-26(34)30(27(35)10-22)32(41)39-14-19-3-2-4-23(31(19)45-17-39)24-12-29(25(33(42)43)11-28(24)36)40-20-5-6-21(40)16-44-15-20/h2-4,9-12,18,20-21,37H,5-8,13-17H2,1H3,(H,42,43)/t18-,20?,21?/m1/s1
InChIKeyBSNVZBWLXFZEEG-KMFTYDHNSA-N
XLogP5.66
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.55
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-[2,6-dichloro-4-[(3R)-3-methylpiperazin-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-[(3R)-3-methylpiperazin-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-[(3R)-3-methylpiperazin-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 168975407) is 4-[3-[2,6-dichloro-4-[(3R)-3-methylpiperazin-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-[(3R)-3-methylpiperazin-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-[(3R)-3-methylpiperazin-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 C[C@@H]1CN(c2cc(Cl)c(C(=O)N3COc4c(cccc4-c4cc(N5C6CCC5COC6)c(C(=O)O)cc4F)C3)c(Cl)c2)CCN1.
What is the InChIKey of 4-[3-[2,6-dichloro-4-[(3R)-3-methylpiperazin-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 BSNVZBWLXFZEEG-KMFTYDHNSA-N. The full InChI is InChI=1S/C33H33Cl2FN4O5/c1-18-13-38(8-7-37-18)22-9-26(34)30(27(35)10-22)32(41)39-14-19-3-2-4-23(31(19)45-17-39)24-12-29(25(33(42)43)11-28(24)36)40-20-5-6-21(40)16-44-15-20/h2-4,9-12,18,20-21,37H,5-8,13-17H2,1H3,(H,42,43)/t18-,20?,21?/m1/s1.
What are the key properties of 4-[3-[2,6-dichloro-4-[(3R)-3-methylpiperazin-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-[(3R)-3-methylpiperazin-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 655.55 g/mol, XLogP of 5.66, 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-[(3R)-3-methylpiperazin-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 168975407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).