1-[2-amino-2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]ethyl]-7-methoxyquinolin-2-one

C27H31F2N3O2 — CID 67094090

IUPAC1-[2-amino-2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]ethyl]-7-methoxyquinolin-2-one
SMILESCOc1ccc2ccc(=O)n(CC(N)C3CCC(NCC=Cc4cc(F)ccc4F)CC3)c2c1
InChIInChI=1S/C27H31F2N3O2/c1-34-23-11-6-19-7-13-27(33)32(26(19)16-23)17-25(30)18-4-9-22(10-5-18)31-14-2-3-20-15-21(28)8-12-24(20)29/h2-3,6-8,11-13,15-16,18,22,25,31H,4-5,9-10,14,17,30H2,1H3
InChIKeyMBXPYKHSSPBCAS-UHFFFAOYSA-N
MW467.56 g/mol
LogP4.48
Rot. Bonds8

About 1-[2-amino-2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]ethyl]-7-methoxyquinolin-2-one

1-[2-amino-2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]ethyl]-7-methoxyquinolin-2-one (PubChem CID 67094090) has the molecular formula C27H31F2N3O2 and a molecular weight of 467.56 g/mol. Its IUPAC name is 1-[2-amino-2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]ethyl]-7-methoxyquinolin-2-one.

Molecular Properties

Compound Name1-[2-amino-2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]ethyl]-7-methoxyquinolin-2-one
PubChem CID67094090
Molecular FormulaC27H31F2N3O2
Molecular Weight467.56 g/mol
Exact Mass467.24
IUPAC Name1-[2-amino-2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]ethyl]-7-methoxyquinolin-2-one
SMILESCOc1ccc2ccc(=O)n(CC(N)C3CCC(NCC=Cc4cc(F)ccc4F)CC3)c2c1
InChIInChI=1S/C27H31F2N3O2/c1-34-23-11-6-19-7-13-27(33)32(26(19)16-23)17-25(30)18-4-9-22(10-5-18)31-14-2-3-20-15-21(28)8-12-24(20)29/h2-3,6-8,11-13,15-16,18,22,25,31H,4-5,9-10,14,17,30H2,1H3
InChIKeyMBXPYKHSSPBCAS-UHFFFAOYSA-N
XLogP4.48
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]ethyl]-7-methoxyquinolin-2-one?
The IUPAC name of 1-[2-amino-2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]ethyl]-7-methoxyquinolin-2-one (CID 67094090) is 1-[2-amino-2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]ethyl]-7-methoxyquinolin-2-one.
What is the SMILES notation for 1-[2-amino-2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]ethyl]-7-methoxyquinolin-2-one?
The canonical SMILES for 1-[2-amino-2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]ethyl]-7-methoxyquinolin-2-one is COc1ccc2ccc(=O)n(CC(N)C3CCC(NCC=Cc4cc(F)ccc4F)CC3)c2c1.
What is the InChIKey of 1-[2-amino-2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]ethyl]-7-methoxyquinolin-2-one?
The InChIKey is MBXPYKHSSPBCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O2/c1-34-23-11-6-19-7-13-27(33)32(26(19)16-23)17-25(30)18-4-9-22(10-5-18)31-14-2-3-20-15-21(28)8-12-24(20)29/h2-3,6-8,11-13,15-16,18,22,25,31H,4-5,9-10,14,17,30H2,1H3.
What are the key properties of 1-[2-amino-2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]ethyl]-7-methoxyquinolin-2-one?
1-[2-amino-2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]ethyl]-7-methoxyquinolin-2-one has a molecular weight of 467.56 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]ethyl]-7-methoxyquinolin-2-one is sourced from PubChem (CID 67094090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).