4-[3-[2,6-dichloro-4-[4-(oxolan-3-yl)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

C36H37Cl2FN4O6 — CID 170018850

IUPAC4-[3-[2,6-dichloro-4-[4-(oxolan-3-yl)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
SMILESO=C(O)c1cc(F)c(-c2cccc3c2OCN(C(=O)c2c(Cl)cc(N4CCN(C5CCOC5)CC4)cc2Cl)C3)cc1N1C2CCC1COC2
InChIInChI=1S/C36H37Cl2FN4O6/c37-29-12-25(41-9-7-40(8-10-41)22-6-11-47-17-22)13-30(38)33(29)35(44)42-16-21-2-1-3-26(34(21)49-20-42)27-15-32(28(36(45)46)14-31(27)39)43-23-4-5-24(43)19-48-18-23/h1-3,12-15,22-24H,4-11,16-20H2,(H,45,46)
InChIKeyUJFKUNASOIAVBQ-UHFFFAOYSA-N
MW711.62 g/mol
LogP5.77
Rot. Bonds6

About 4-[3-[2,6-dichloro-4-[4-(oxolan-3-yl)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-(oxolan-3-yl)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 170018850) has the molecular formula C36H37Cl2FN4O6 and a molecular weight of 711.62 g/mol. Its IUPAC name is 4-[3-[2,6-dichloro-4-[4-(oxolan-3-yl)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-(oxolan-3-yl)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 CID170018850
Molecular FormulaC36H37Cl2FN4O6
Molecular Weight711.62 g/mol
Exact Mass710.21
IUPAC Name4-[3-[2,6-dichloro-4-[4-(oxolan-3-yl)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
SMILESO=C(O)c1cc(F)c(-c2cccc3c2OCN(C(=O)c2c(Cl)cc(N4CCN(C5CCOC5)CC4)cc2Cl)C3)cc1N1C2CCC1COC2
InChIInChI=1S/C36H37Cl2FN4O6/c37-29-12-25(41-9-7-40(8-10-41)22-6-11-47-17-22)13-30(38)33(29)35(44)42-16-21-2-1-3-26(34(21)49-20-42)27-15-32(28(36(45)46)14-31(27)39)43-23-4-5-24(43)19-48-18-23/h1-3,12-15,22-24H,4-11,16-20H2,(H,45,46)
InChIKeyUJFKUNASOIAVBQ-UHFFFAOYSA-N
XLogP5.77
TPSA95.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.62
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-[2,6-dichloro-4-[4-(oxolan-3-yl)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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 170014506
4-[3-(2,6-dichloro-4-fluorobenzoyl)-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 168975682
4-[3-[2,6-dichloro-4-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-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 170017950
4-[3-[2,6-dichloro-4-(3,3-dimethoxyazetidin-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 168975469
4-[3-[2,6-dichloro-4-(7-oxa-2-azaspiro[3.5]nonan-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 168975714
4-[3-[2,6-dichloro-4-[3-(difluoromethoxy)azetidin-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 170018169
4-[3-[2,6-dichloro-4-(6,6-dimethoxy-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 168975438
4-[3-[2,6-dichloro-4-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octan-8-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 170017777
4-[3-[2,6-dichloro-4-[(2S)-2,4-dimethylpiperazin-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 168975522
4-[3-[2,6-dichloro-4-[3-methoxy-3-(methoxymethyl)azetidin-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 168975565
4-[3-[2,6-dichloro-4-(3-ethoxy-3-methylazetidin-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 168975581
4-[3-[2-chloro-4-[(2R)-2,4-dimethylpiperazin-1-yl]-6-fluorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 168975711

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,6-dichloro-4-[4-(oxolan-3-yl)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-(oxolan-3-yl)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 170018850) is 4-[3-[2,6-dichloro-4-[4-(oxolan-3-yl)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-(oxolan-3-yl)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-(oxolan-3-yl)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 O=C(O)c1cc(F)c(-c2cccc3c2OCN(C(=O)c2c(Cl)cc(N4CCN(C5CCOC5)CC4)cc2Cl)C3)cc1N1C2CCC1COC2.
What is the InChIKey of 4-[3-[2,6-dichloro-4-[4-(oxolan-3-yl)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 UJFKUNASOIAVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37Cl2FN4O6/c37-29-12-25(41-9-7-40(8-10-41)22-6-11-47-17-22)13-30(38)33(29)35(44)42-16-21-2-1-3-26(34(21)49-20-42)27-15-32(28(36(45)46)14-31(27)39)43-23-4-5-24(43)19-48-18-23/h1-3,12-15,22-24H,4-11,16-20H2,(H,45,46).
What are the key properties of 4-[3-[2,6-dichloro-4-[4-(oxolan-3-yl)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-(oxolan-3-yl)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 711.62 g/mol, XLogP of 5.77, 6 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-(oxolan-3-yl)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 170018850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).