7-(7-bromoheptoxy)-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propan-2-yloxyphenyl)-4-oxoquinoline-3-carboxamide

C35H39BrF2N2O5 — CID 139963708

IUPAC7-(7-bromoheptoxy)-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propan-2-yloxyphenyl)-4-oxoquinoline-3-carboxamide
SMILESCCN(C(=O)c1cn(-c2cc(OC)cc(OC(C)C)c2)c2cc(OCCCCCCCBr)ccc2c1=O)c1cc(F)cc(F)c1
InChIInChI=1S/C35H39BrF2N2O5/c1-5-39(26-16-24(37)15-25(38)17-26)35(42)32-22-40(27-18-29(43-4)20-30(19-27)45-23(2)3)33-21-28(11-12-31(33)34(32)41)44-14-10-8-6-7-9-13-36/h11-12,15-23H,5-10,13-14H2,1-4H3
InChIKeyABKXBUJYPVZSJM-UHFFFAOYSA-N
MW685.61 g/mol
LogP8.46
Rot. Bonds15

About 7-(7-bromoheptoxy)-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propan-2-yloxyphenyl)-4-oxoquinoline-3-carboxamide

7-(7-bromoheptoxy)-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propan-2-yloxyphenyl)-4-oxoquinoline-3-carboxamide (PubChem CID 139963708) has the molecular formula C35H39BrF2N2O5 and a molecular weight of 685.61 g/mol. Its IUPAC name is 7-(7-bromoheptoxy)-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propan-2-yloxyphenyl)-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-(7-bromoheptoxy)-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propan-2-yloxyphenyl)-4-oxoquinoline-3-carboxamide
PubChem CID139963708
Molecular FormulaC35H39BrF2N2O5
Molecular Weight685.61 g/mol
Exact Mass684.20
IUPAC Name7-(7-bromoheptoxy)-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propan-2-yloxyphenyl)-4-oxoquinoline-3-carboxamide
SMILESCCN(C(=O)c1cn(-c2cc(OC)cc(OC(C)C)c2)c2cc(OCCCCCCCBr)ccc2c1=O)c1cc(F)cc(F)c1
InChIInChI=1S/C35H39BrF2N2O5/c1-5-39(26-16-24(37)15-25(38)17-26)35(42)32-22-40(27-18-29(43-4)20-30(19-27)45-23(2)3)33-21-28(11-12-31(33)34(32)41)44-14-10-8-6-7-9-13-36/h11-12,15-23H,5-10,13-14H2,1-4H3
InChIKeyABKXBUJYPVZSJM-UHFFFAOYSA-N
XLogP8.46
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.61
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 3-[7-(7-bromoheptoxy)-3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxoquinolin-1-yl]-5-methoxybenzoate
CID 139964244
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-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide chloride
CID 10312613
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
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-[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
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
N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propan-2-yloxyphenyl)-N-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide
CID 139963685
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
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 7-(7-bromoheptoxy)-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propan-2-yloxyphenyl)-4-oxoquinoline-3-carboxamide?
The IUPAC name of 7-(7-bromoheptoxy)-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propan-2-yloxyphenyl)-4-oxoquinoline-3-carboxamide (CID 139963708) is 7-(7-bromoheptoxy)-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propan-2-yloxyphenyl)-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 7-(7-bromoheptoxy)-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propan-2-yloxyphenyl)-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 7-(7-bromoheptoxy)-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propan-2-yloxyphenyl)-4-oxoquinoline-3-carboxamide is CCN(C(=O)c1cn(-c2cc(OC)cc(OC(C)C)c2)c2cc(OCCCCCCCBr)ccc2c1=O)c1cc(F)cc(F)c1.
What is the InChIKey of 7-(7-bromoheptoxy)-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propan-2-yloxyphenyl)-4-oxoquinoline-3-carboxamide?
The InChIKey is ABKXBUJYPVZSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39BrF2N2O5/c1-5-39(26-16-24(37)15-25(38)17-26)35(42)32-22-40(27-18-29(43-4)20-30(19-27)45-23(2)3)33-21-28(11-12-31(33)34(32)41)44-14-10-8-6-7-9-13-36/h11-12,15-23H,5-10,13-14H2,1-4H3.
What are the key properties of 7-(7-bromoheptoxy)-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propan-2-yloxyphenyl)-4-oxoquinoline-3-carboxamide?
7-(7-bromoheptoxy)-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propan-2-yloxyphenyl)-4-oxoquinoline-3-carboxamide has a molecular weight of 685.61 g/mol, XLogP of 8.46, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-bromoheptoxy)-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propan-2-yloxyphenyl)-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 139963708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).