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

C36H36Cl2FN3O6 — CID 170017777

IUPAC4-[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
SMILESCOC1C[C@H]2CC[C@@H](C1)N2c1cc(Cl)c(C(=O)N2COc3c(cccc3-c3cc(N4C5CCC4COC5)c(C(=O)O)cc3F)C2)c(Cl)c1
InChIInChI=1S/C36H36Cl2FN3O6/c1-46-25-9-20-5-6-21(10-25)41(20)24-11-29(37)33(30(38)12-24)35(43)40-15-19-3-2-4-26(34(19)48-18-40)27-14-32(28(36(44)45)13-31(27)39)42-22-7-8-23(42)17-47-16-22/h2-4,11-14,20-23,25H,5-10,15-18H2,1H3,(H,44,45)/t20-,21+,22?,23?,25?
InChIKeyJLYYTEHILHAGBJ-CFKXAFPQSA-N
MW696.60 g/mol
LogP7.00
Rot. Bonds6

About 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

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 (PubChem CID 170017777) has the molecular formula C36H36Cl2FN3O6 and a molecular weight of 696.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID170017777
Molecular FormulaC36H36Cl2FN3O6
Molecular Weight696.60 g/mol
Exact Mass695.20
IUPAC Name4-[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
SMILESCOC1C[C@H]2CC[C@@H](C1)N2c1cc(Cl)c(C(=O)N2COc3c(cccc3-c3cc(N4C5CCC4COC5)c(C(=O)O)cc3F)C2)c(Cl)c1
InChIInChI=1S/C36H36Cl2FN3O6/c1-46-25-9-20-5-6-21(10-25)41(20)24-11-29(37)33(30(38)12-24)35(43)40-15-19-3-2-4-26(34(19)48-18-40)27-14-32(28(36(44)45)13-31(27)39)42-22-7-8-23(42)17-47-16-22/h2-4,11-14,20-23,25H,5-10,15-18H2,1H3,(H,44,45)/t20-,21+,22?,23?,25?
InChIKeyJLYYTEHILHAGBJ-CFKXAFPQSA-N
XLogP7.00
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.60
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-(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-(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-[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-(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-[(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-[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
4-[3-[2,6-dichloro-4-(2-methoxy-4-pyridinyl)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 170018475
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-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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1C[C@H]2CC[C@@H](C1)N2c1cc(Cl)c(C(=O)N2COc3c(cccc3-c3cc(N4C5CCC4COC5)c(C(=O)O)cc3F)C2)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is JLYYTEHILHAGBJ-CFKXAFPQSA-N. The full InChI is InChI=1S/C36H36Cl2FN3O6/c1-46-25-9-20-5-6-21(10-25)41(20)24-11-29(37)33(30(38)12-24)35(43)40-15-19-3-2-4-26(34(19)48-18-40)27-14-32(28(36(44)45)13-31(27)39)42-22-7-8-23(42)17-47-16-22/h2-4,11-14,20-23,25H,5-10,15-18H2,1H3,(H,44,45)/t20-,21+,22?,23?,25?.
What are the key properties of 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?
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 has a molecular weight of 696.60 g/mol, XLogP of 7.00, 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-[(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 is sourced from PubChem (CID 170017777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).