N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-7-(methoxymethoxy)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide

C29H24F2N2O6 — CID 139963887

IUPACN-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-7-(methoxymethoxy)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide
SMILESC#CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCOC)ccc2c1=O)c1cc(F)cc(F)c1
InChIInChI=1S/C29H24F2N2O6/c1-5-8-32(20-10-18(30)9-19(31)11-20)29(35)26-16-33(21-12-23(37-3)14-24(13-21)38-4)27-15-22(39-17-36-2)6-7-25(27)28(26)34/h1,6-7,9-16H,8,17H2,2-4H3
InChIKeyRALXBICCNXTYJE-UHFFFAOYSA-N
MW534.52 g/mol
LogP4.55
Rot. Bonds9

About N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-7-(methoxymethoxy)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide

N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-7-(methoxymethoxy)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide (PubChem CID 139963887) has the molecular formula C29H24F2N2O6 and a molecular weight of 534.52 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-7-(methoxymethoxy)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-7-(methoxymethoxy)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide
PubChem CID139963887
Molecular FormulaC29H24F2N2O6
Molecular Weight534.52 g/mol
Exact Mass534.16
IUPAC NameN-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-7-(methoxymethoxy)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide
SMILESC#CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCOC)ccc2c1=O)c1cc(F)cc(F)c1
InChIInChI=1S/C29H24F2N2O6/c1-5-8-32(20-10-18(30)9-19(31)11-20)29(35)26-16-33(21-12-23(37-3)14-24(13-21)38-4)27-15-22(39-17-36-2)6-7-25(27)28(26)34/h1,6-7,9-16H,8,17H2,2-4H3
InChIKeyRALXBICCNXTYJE-UHFFFAOYSA-N
XLogP4.55
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-7-[8-(1-methylpiperidin-1-ium-1-yl)octoxy]-4-oxo-N-prop-2-ynylquinoline-3-carboxamide
CID 139963927
7-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3-methoxy-5-propoxyphenyl)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide bromide
CID 139964135
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
7-(7-bromoheptoxy)-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propan-2-yloxyphenyl)-4-oxoquinoline-3-carboxamide
CID 139963708
N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-methyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide
CID 139963965
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)-N-ethyl-1-(3-methoxy-5-propoxyphenyl)-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide
CID 139964199
methyl 3-[7-(7-bromoheptoxy)-3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxoquinolin-1-yl]-5-methoxybenzoate
CID 139964244
tert-butyl 3-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxo-7-phenylmethoxyquinolin-1-yl]-5-methoxybenzoate
CID 139963996
N-(3,5-difluorophenyl)-N-ethyl-7-methoxy-1-[3-methoxy-5-(3-pyridin-3-ylpropoxy)phenyl]-4-oxoquinoline-3-carboxamide
CID 139963749
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

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-7-(methoxymethoxy)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide?
The IUPAC name of N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-7-(methoxymethoxy)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide (CID 139963887) is N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-7-(methoxymethoxy)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-7-(methoxymethoxy)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide?
The canonical SMILES for N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-7-(methoxymethoxy)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide is C#CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCOC)ccc2c1=O)c1cc(F)cc(F)c1.
What is the InChIKey of N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-7-(methoxymethoxy)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide?
The InChIKey is RALXBICCNXTYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N2O6/c1-5-8-32(20-10-18(30)9-19(31)11-20)29(35)26-16-33(21-12-23(37-3)14-24(13-21)38-4)27-15-22(39-17-36-2)6-7-25(27)28(26)34/h1,6-7,9-16H,8,17H2,2-4H3.
What are the key properties of N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-7-(methoxymethoxy)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide?
N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-7-(methoxymethoxy)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide has a molecular weight of 534.52 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-7-(methoxymethoxy)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide is sourced from PubChem (CID 139963887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).