7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[(Z)-3-[(4-dimethylphosphanylphenyl)methylimino]-1-(methylideneamino)prop-1-en-2-yl]-5-fluoro-1,3-dimethylazecin-2-one

C33H35F4N4OP — CID 176707906

IUPAC7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[(Z)-3-[(4-dimethylphosphanylphenyl)methylimino]-1-(methylideneamino)prop-1-en-2-yl]-5-fluoro-1,3-dimethylazecin-2-one
SMILESC=N/C=C(\C=N\Cc1ccc(P(C)C)cc1)c1ccc([C@@H](C)Nc2ccc(F)cc2C(F)F)cc(F)cc(C)c(=O)n1C
InChIInChI=1S/C33H35F4N4OP/c1-21-15-27(35)16-24(22(2)40-30-13-10-26(34)17-29(30)32(36)37)9-14-31(41(4)33(21)42)25(19-38-3)20-39-18-23-7-11-28(12-8-23)43(5)6/h7-17,19-20,22,32,40H,3,18H2,1-2,4-6H3/b21-15-,24-9+,25-19+,27-16-,31-14+,39-20+/t22-/m1/s1
InChIKeyVRHSBHSOCGCNDS-WQLYXUCQSA-N
MW610.64 g/mol
LogP7.89
Rot. Bonds10

About 7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[(Z)-3-[(4-dimethylphosphanylphenyl)methylimino]-1-(methylideneamino)prop-1-en-2-yl]-5-fluoro-1,3-dimethylazecin-2-one

7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[(Z)-3-[(4-dimethylphosphanylphenyl)methylimino]-1-(methylideneamino)prop-1-en-2-yl]-5-fluoro-1,3-dimethylazecin-2-one (PubChem CID 176707906) has the molecular formula C33H35F4N4OP and a molecular weight of 610.64 g/mol. Its IUPAC name is 7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[(Z)-3-[(4-dimethylphosphanylphenyl)methylimino]-1-(methylideneamino)prop-1-en-2-yl]-5-fluoro-1,3-dimethylazecin-2-one.

Molecular Properties

Compound Name7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[(Z)-3-[(4-dimethylphosphanylphenyl)methylimino]-1-(methylideneamino)prop-1-en-2-yl]-5-fluoro-1,3-dimethylazecin-2-one
PubChem CID176707906
Molecular FormulaC33H35F4N4OP
Molecular Weight610.64 g/mol
Exact Mass610.25
IUPAC Name7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[(Z)-3-[(4-dimethylphosphanylphenyl)methylimino]-1-(methylideneamino)prop-1-en-2-yl]-5-fluoro-1,3-dimethylazecin-2-one
SMILESC=N/C=C(\C=N\Cc1ccc(P(C)C)cc1)c1ccc([C@@H](C)Nc2ccc(F)cc2C(F)F)cc(F)cc(C)c(=O)n1C
InChIInChI=1S/C33H35F4N4OP/c1-21-15-27(35)16-24(22(2)40-30-13-10-26(34)17-29(30)32(36)37)9-14-31(41(4)33(21)42)25(19-38-3)20-39-18-23-7-11-28(12-8-23)43(5)6/h7-17,19-20,22,32,40H,3,18H2,1-2,4-6H3/b21-15-,24-9+,25-19+,27-16-,31-14+,39-20+/t22-/m1/s1
InChIKeyVRHSBHSOCGCNDS-WQLYXUCQSA-N
XLogP7.89
TPSA58.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.64
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[(Z)-3-[(4-dimethylphosphanylphenyl)methylimino]-1-(methylideneamino)prop-1-en-2-yl]-5-fluoro-1,3-dimethylazecin-2-one?
The IUPAC name of 7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[(Z)-3-[(4-dimethylphosphanylphenyl)methylimino]-1-(methylideneamino)prop-1-en-2-yl]-5-fluoro-1,3-dimethylazecin-2-one (CID 176707906) is 7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[(Z)-3-[(4-dimethylphosphanylphenyl)methylimino]-1-(methylideneamino)prop-1-en-2-yl]-5-fluoro-1,3-dimethylazecin-2-one.
What is the SMILES notation for 7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[(Z)-3-[(4-dimethylphosphanylphenyl)methylimino]-1-(methylideneamino)prop-1-en-2-yl]-5-fluoro-1,3-dimethylazecin-2-one?
The canonical SMILES for 7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[(Z)-3-[(4-dimethylphosphanylphenyl)methylimino]-1-(methylideneamino)prop-1-en-2-yl]-5-fluoro-1,3-dimethylazecin-2-one is C=N/C=C(\C=N\Cc1ccc(P(C)C)cc1)c1ccc([C@@H](C)Nc2ccc(F)cc2C(F)F)cc(F)cc(C)c(=O)n1C.
What is the InChIKey of 7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[(Z)-3-[(4-dimethylphosphanylphenyl)methylimino]-1-(methylideneamino)prop-1-en-2-yl]-5-fluoro-1,3-dimethylazecin-2-one?
The InChIKey is VRHSBHSOCGCNDS-WQLYXUCQSA-N. The full InChI is InChI=1S/C33H35F4N4OP/c1-21-15-27(35)16-24(22(2)40-30-13-10-26(34)17-29(30)32(36)37)9-14-31(41(4)33(21)42)25(19-38-3)20-39-18-23-7-11-28(12-8-23)43(5)6/h7-17,19-20,22,32,40H,3,18H2,1-2,4-6H3/b21-15-,24-9+,25-19+,27-16-,31-14+,39-20+/t22-/m1/s1.
What are the key properties of 7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[(Z)-3-[(4-dimethylphosphanylphenyl)methylimino]-1-(methylideneamino)prop-1-en-2-yl]-5-fluoro-1,3-dimethylazecin-2-one?
7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[(Z)-3-[(4-dimethylphosphanylphenyl)methylimino]-1-(methylideneamino)prop-1-en-2-yl]-5-fluoro-1,3-dimethylazecin-2-one has a molecular weight of 610.64 g/mol, XLogP of 7.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[(Z)-3-[(4-dimethylphosphanylphenyl)methylimino]-1-(methylideneamino)prop-1-en-2-yl]-5-fluoro-1,3-dimethylazecin-2-one is sourced from PubChem (CID 176707906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).