4-[3-[2,6-dichloro-4-[(2R)-2,4-dimethylpiperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-[methyl-[(3R)-oxolan-3-yl]amino]benzoic acid

C33H35Cl2FN4O5 — CID 168975401

IUPAC4-[3-[2,6-dichloro-4-[(2R)-2,4-dimethylpiperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-[methyl-[(3R)-oxolan-3-yl]amino]benzoic acid
SMILESC[C@@H]1CN(C)CCN1c1cc(Cl)c(C(=O)N2COc3c(cccc3-c3cc(N(C)[C@@H]4CCOC4)c(C(=O)O)cc3F)C2)c(Cl)c1
InChIInChI=1S/C33H35Cl2FN4O5/c1-19-15-37(2)8-9-40(19)22-11-26(34)30(27(35)12-22)32(41)39-16-20-5-4-6-23(31(20)45-18-39)24-14-29(25(33(42)43)13-28(24)36)38(3)21-7-10-44-17-21/h4-6,11-14,19,21H,7-10,15-18H2,1-3H3,(H,42,43)/t19-,21-/m1/s1
InChIKeyCUEXPCQAHJDONE-TZIWHRDSSA-N
MW657.57 g/mol
LogP5.86
Rot. Bonds6

About 4-[3-[2,6-dichloro-4-[(2R)-2,4-dimethylpiperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-[methyl-[(3R)-oxolan-3-yl]amino]benzoic acid

4-[3-[2,6-dichloro-4-[(2R)-2,4-dimethylpiperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-[methyl-[(3R)-oxolan-3-yl]amino]benzoic acid (PubChem CID 168975401) has the molecular formula C33H35Cl2FN4O5 and a molecular weight of 657.57 g/mol. Its IUPAC name is 4-[3-[2,6-dichloro-4-[(2R)-2,4-dimethylpiperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-[methyl-[(3R)-oxolan-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[3-[2,6-dichloro-4-[(2R)-2,4-dimethylpiperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-[methyl-[(3R)-oxolan-3-yl]amino]benzoic acid
PubChem CID168975401
Molecular FormulaC33H35Cl2FN4O5
Molecular Weight657.57 g/mol
Exact Mass656.20
IUPAC Name4-[3-[2,6-dichloro-4-[(2R)-2,4-dimethylpiperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-[methyl-[(3R)-oxolan-3-yl]amino]benzoic acid
SMILESC[C@@H]1CN(C)CCN1c1cc(Cl)c(C(=O)N2COc3c(cccc3-c3cc(N(C)[C@@H]4CCOC4)c(C(=O)O)cc3F)C2)c(Cl)c1
InChIInChI=1S/C33H35Cl2FN4O5/c1-19-15-37(2)8-9-40(19)22-11-26(34)30(27(35)12-22)32(41)39-16-20-5-4-6-23(31(20)45-18-39)24-14-29(25(33(42)43)13-28(24)36)38(3)21-7-10-44-17-21/h4-6,11-14,19,21H,7-10,15-18H2,1-3H3,(H,42,43)/t19-,21-/m1/s1
InChIKeyCUEXPCQAHJDONE-TZIWHRDSSA-N
XLogP5.86
TPSA85.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.57
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-[2,6-dichloro-4-[(2R)-2,4-dimethylpiperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-[methyl-[(3R)-oxolan-3-yl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,6-dichloro-4-[(2R)-2,4-dimethylpiperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-[methyl-[(3R)-oxolan-3-yl]amino]benzoic acid?
The IUPAC name of 4-[3-[2,6-dichloro-4-[(2R)-2,4-dimethylpiperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-[methyl-[(3R)-oxolan-3-yl]amino]benzoic acid (CID 168975401) is 4-[3-[2,6-dichloro-4-[(2R)-2,4-dimethylpiperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-[methyl-[(3R)-oxolan-3-yl]amino]benzoic acid.
What is the SMILES notation for 4-[3-[2,6-dichloro-4-[(2R)-2,4-dimethylpiperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-[methyl-[(3R)-oxolan-3-yl]amino]benzoic acid?
The canonical SMILES for 4-[3-[2,6-dichloro-4-[(2R)-2,4-dimethylpiperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-[methyl-[(3R)-oxolan-3-yl]amino]benzoic acid is C[C@@H]1CN(C)CCN1c1cc(Cl)c(C(=O)N2COc3c(cccc3-c3cc(N(C)[C@@H]4CCOC4)c(C(=O)O)cc3F)C2)c(Cl)c1.
What is the InChIKey of 4-[3-[2,6-dichloro-4-[(2R)-2,4-dimethylpiperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-[methyl-[(3R)-oxolan-3-yl]amino]benzoic acid?
The InChIKey is CUEXPCQAHJDONE-TZIWHRDSSA-N. The full InChI is InChI=1S/C33H35Cl2FN4O5/c1-19-15-37(2)8-9-40(19)22-11-26(34)30(27(35)12-22)32(41)39-16-20-5-4-6-23(31(20)45-18-39)24-14-29(25(33(42)43)13-28(24)36)38(3)21-7-10-44-17-21/h4-6,11-14,19,21H,7-10,15-18H2,1-3H3,(H,42,43)/t19-,21-/m1/s1.
What are the key properties of 4-[3-[2,6-dichloro-4-[(2R)-2,4-dimethylpiperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-[methyl-[(3R)-oxolan-3-yl]amino]benzoic acid?
4-[3-[2,6-dichloro-4-[(2R)-2,4-dimethylpiperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-[methyl-[(3R)-oxolan-3-yl]amino]benzoic acid has a molecular weight of 657.57 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,6-dichloro-4-[(2R)-2,4-dimethylpiperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-[methyl-[(3R)-oxolan-3-yl]amino]benzoic acid is sourced from PubChem (CID 168975401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).