N-[5-[9-[4-[[3-(1,1-difluoropropyl)phenoxy]methyl]phenyl]-2-(oxiran-2-ylidene)benzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide

C40H33F2N3O3 — CID 123164040

IUPACN-[5-[9-[4-[[3-(1,1-difluoropropyl)phenoxy]methyl]phenyl]-2-(oxiran-2-ylidene)benzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2C(=C3CO3)C=Cc3cnc4ccc(-c5ccc(COc6cccc(C(F)(F)CC)c6)cc5)cc4c32)ccc1C
InChIInChI=1S/C40H33F2N3O3/c1-4-38(46)44-35-21-31(16-9-25(35)3)45-36(37-24-48-37)18-15-29-22-43-34-17-14-28(19-33(34)39(29)45)27-12-10-26(11-13-27)23-47-32-8-6-7-30(20-32)40(41,42)5-2/h4,6-22H,1,5,23-24H2,2-3H3,(H,44,46)
InChIKeyFHGKJDZECUMWMC-UHFFFAOYSA-N
MW641.72 g/mol
LogP9.82
Rot. Bonds9

About N-[5-[9-[4-[[3-(1,1-difluoropropyl)phenoxy]methyl]phenyl]-2-(oxiran-2-ylidene)benzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide

N-[5-[9-[4-[[3-(1,1-difluoropropyl)phenoxy]methyl]phenyl]-2-(oxiran-2-ylidene)benzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide (PubChem CID 123164040) has the molecular formula C40H33F2N3O3 and a molecular weight of 641.72 g/mol. Its IUPAC name is N-[5-[9-[4-[[3-(1,1-difluoropropyl)phenoxy]methyl]phenyl]-2-(oxiran-2-ylidene)benzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[9-[4-[[3-(1,1-difluoropropyl)phenoxy]methyl]phenyl]-2-(oxiran-2-ylidene)benzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide
PubChem CID123164040
Molecular FormulaC40H33F2N3O3
Molecular Weight641.72 g/mol
Exact Mass641.25
IUPAC NameN-[5-[9-[4-[[3-(1,1-difluoropropyl)phenoxy]methyl]phenyl]-2-(oxiran-2-ylidene)benzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2C(=C3CO3)C=Cc3cnc4ccc(-c5ccc(COc6cccc(C(F)(F)CC)c6)cc5)cc4c32)ccc1C
InChIInChI=1S/C40H33F2N3O3/c1-4-38(46)44-35-21-31(16-9-25(35)3)45-36(37-24-48-37)18-15-29-22-43-34-17-14-28(19-33(34)39(29)45)27-12-10-26(11-13-27)23-47-32-8-6-7-30(20-32)40(41,42)5-2/h4,6-22H,1,5,23-24H2,2-3H3,(H,44,46)
InChIKeyFHGKJDZECUMWMC-UHFFFAOYSA-N
XLogP9.82
TPSA66.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.72
LogP ≤ 59.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[5-[9-[4-[[3-(1,1-difluoropropyl)phenoxy]methyl]phenyl]-2-(oxiran-2-ylidene)benzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide 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

Biarylether amide quinoline, 4b
CID 44472992
Biarylether amide quinoline, 4c
CID 44472993
4-(4-methoxyphenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
CID 18436114
4-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
CID 18436112
9-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 46191757
9-(4-methoxyphenyl)-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780380
9-(6-Methoxypyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 70228788
QL-Xii-58
CID 73775923
QL-Xii-115
CID 73776059
N-[5-[9-(furan-3-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide
CID 73776205
US10155760, Example 89
CID 137796706
N-(6-methoxyquinolin-4-yl)-2-[(4-phenylphenyl)methylamino]acetamide
CID 44536460

Frequently Asked Questions

What is the IUPAC name of N-[5-[9-[4-[[3-(1,1-difluoropropyl)phenoxy]methyl]phenyl]-2-(oxiran-2-ylidene)benzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide?
The IUPAC name of N-[5-[9-[4-[[3-(1,1-difluoropropyl)phenoxy]methyl]phenyl]-2-(oxiran-2-ylidene)benzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide (CID 123164040) is N-[5-[9-[4-[[3-(1,1-difluoropropyl)phenoxy]methyl]phenyl]-2-(oxiran-2-ylidene)benzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[9-[4-[[3-(1,1-difluoropropyl)phenoxy]methyl]phenyl]-2-(oxiran-2-ylidene)benzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[9-[4-[[3-(1,1-difluoropropyl)phenoxy]methyl]phenyl]-2-(oxiran-2-ylidene)benzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2C(=C3CO3)C=Cc3cnc4ccc(-c5ccc(COc6cccc(C(F)(F)CC)c6)cc5)cc4c32)ccc1C.
What is the InChIKey of N-[5-[9-[4-[[3-(1,1-difluoropropyl)phenoxy]methyl]phenyl]-2-(oxiran-2-ylidene)benzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide?
The InChIKey is FHGKJDZECUMWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33F2N3O3/c1-4-38(46)44-35-21-31(16-9-25(35)3)45-36(37-24-48-37)18-15-29-22-43-34-17-14-28(19-33(34)39(29)45)27-12-10-26(11-13-27)23-47-32-8-6-7-30(20-32)40(41,42)5-2/h4,6-22H,1,5,23-24H2,2-3H3,(H,44,46).
What are the key properties of N-[5-[9-[4-[[3-(1,1-difluoropropyl)phenoxy]methyl]phenyl]-2-(oxiran-2-ylidene)benzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide?
N-[5-[9-[4-[[3-(1,1-difluoropropyl)phenoxy]methyl]phenyl]-2-(oxiran-2-ylidene)benzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide has a molecular weight of 641.72 g/mol, XLogP of 9.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[9-[4-[[3-(1,1-difluoropropyl)phenoxy]methyl]phenyl]-2-(oxiran-2-ylidene)benzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 123164040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).