methyl 3-[7-(7-bromoheptoxy)-3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxoquinolin-1-yl]-5-methoxybenzoate

C34H35BrF2N2O6 — CID 139964244

IUPACmethyl 3-[7-(7-bromoheptoxy)-3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxoquinolin-1-yl]-5-methoxybenzoate
SMILESCCN(C(=O)c1cn(-c2cc(OC)cc(C(=O)OC)c2)c2cc(OCCCCCCCBr)ccc2c1=O)c1cc(F)cc(F)c1
InChIInChI=1S/C34H35BrF2N2O6/c1-4-38(26-17-23(36)16-24(37)18-26)33(41)30-21-39(25-14-22(34(42)44-3)15-28(19-25)43-2)31-20-27(10-11-29(31)32(30)40)45-13-9-7-5-6-8-12-35/h10-11,14-21H,4-9,12-13H2,1-3H3
InChIKeyDINFEECVBLBXON-UHFFFAOYSA-N
MW685.56 g/mol
LogP7.45
Rot. Bonds14

About methyl 3-[7-(7-bromoheptoxy)-3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxoquinolin-1-yl]-5-methoxybenzoate

methyl 3-[7-(7-bromoheptoxy)-3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxoquinolin-1-yl]-5-methoxybenzoate (PubChem CID 139964244) has the molecular formula C34H35BrF2N2O6 and a molecular weight of 685.56 g/mol. Its IUPAC name is methyl 3-[7-(7-bromoheptoxy)-3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxoquinolin-1-yl]-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[7-(7-bromoheptoxy)-3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxoquinolin-1-yl]-5-methoxybenzoate
PubChem CID139964244
Molecular FormulaC34H35BrF2N2O6
Molecular Weight685.56 g/mol
Exact Mass684.16
IUPAC Namemethyl 3-[7-(7-bromoheptoxy)-3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxoquinolin-1-yl]-5-methoxybenzoate
SMILESCCN(C(=O)c1cn(-c2cc(OC)cc(C(=O)OC)c2)c2cc(OCCCCCCCBr)ccc2c1=O)c1cc(F)cc(F)c1
InChIInChI=1S/C34H35BrF2N2O6/c1-4-38(26-17-23(36)16-24(37)18-26)33(41)30-21-39(25-14-22(34(42)44-3)15-28(19-25)43-2)31-20-27(10-11-29(31)32(30)40)45-13-9-7-5-6-8-12-35/h10-11,14-21H,4-9,12-13H2,1-3H3
InChIKeyDINFEECVBLBXON-UHFFFAOYSA-N
XLogP7.45
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.56
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-(7-bromoheptoxy)-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propan-2-yloxyphenyl)-4-oxoquinoline-3-carboxamide
CID 139963708
methyl 1-[7-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-1-(3,5-dimethoxyphenyl)-4-oxoquinolin-7-yl]oxyheptyl]pyridin-1-ium-3-carboxylate bromide
CID 139964052
7-(7-bromoheptylsulfanyl)-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide
CID 139963809
7-[7-(1-bromothiolan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide
CID 139963901
N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[4-(1-methylpyridin-1-ium-3-yl)butoxy]-4-oxoquinoline-3-carboxamide
CID 139963951
N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide chloride
CID 10312613
tert-butyl 3-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxo-7-phenylmethoxyquinolin-1-yl]-5-methoxybenzoate
CID 139963996
7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide
CID 139963947
N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propoxyphenyl)-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide
CID 139964199
7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide
CID 139963822
7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propoxyphenyl)-4-oxoquinoline-3-carboxamide
CID 139964109
N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxo-7-[7-(3-phenylpyridin-1-ium-1-yl)heptoxy]quinoline-3-carboxamide
CID 139963816

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-(7-bromoheptoxy)-3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxoquinolin-1-yl]-5-methoxybenzoate?
The IUPAC name of methyl 3-[7-(7-bromoheptoxy)-3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxoquinolin-1-yl]-5-methoxybenzoate (CID 139964244) is methyl 3-[7-(7-bromoheptoxy)-3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxoquinolin-1-yl]-5-methoxybenzoate.
What is the SMILES notation for methyl 3-[7-(7-bromoheptoxy)-3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxoquinolin-1-yl]-5-methoxybenzoate?
The canonical SMILES for methyl 3-[7-(7-bromoheptoxy)-3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxoquinolin-1-yl]-5-methoxybenzoate is CCN(C(=O)c1cn(-c2cc(OC)cc(C(=O)OC)c2)c2cc(OCCCCCCCBr)ccc2c1=O)c1cc(F)cc(F)c1.
What is the InChIKey of methyl 3-[7-(7-bromoheptoxy)-3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxoquinolin-1-yl]-5-methoxybenzoate?
The InChIKey is DINFEECVBLBXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35BrF2N2O6/c1-4-38(26-17-23(36)16-24(37)18-26)33(41)30-21-39(25-14-22(34(42)44-3)15-28(19-25)43-2)31-20-27(10-11-29(31)32(30)40)45-13-9-7-5-6-8-12-35/h10-11,14-21H,4-9,12-13H2,1-3H3.
What are the key properties of methyl 3-[7-(7-bromoheptoxy)-3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxoquinolin-1-yl]-5-methoxybenzoate?
methyl 3-[7-(7-bromoheptoxy)-3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxoquinolin-1-yl]-5-methoxybenzoate has a molecular weight of 685.56 g/mol, XLogP of 7.45, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-(7-bromoheptoxy)-3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxoquinolin-1-yl]-5-methoxybenzoate is sourced from PubChem (CID 139964244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).