3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-chromen-3-yl)-7-ethyl-8-(4-morpholin-2-ylanilino)-6H-pyrido[2,3-b]azepin-2-one

C36H34Cl2N4O3 — CID 123349408

About 3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-chromen-3-yl)-7-ethyl-8-(4-morpholin-2-ylanilino)-6H-pyrido[2,3-b]azepin-2-one

3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-chromen-3-yl)-7-ethyl-8-(4-morpholin-2-ylanilino)-6H-pyrido[2,3-b]azepin-2-one (PubChem CID 123349408) has the molecular formula C36H34Cl2N4O3 and a molecular weight of 641.60 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-chromen-3-yl)-7-ethyl-8-(4-morpholin-2-ylanilino)-6H-pyrido[2,3-b]azepin-2-one.

Molecular Properties

• Compound Name: 3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-chromen-3-yl)-7-ethyl-8-(4-morpholin-2-ylanilino)-6H-pyrido[2,3-b]azepin-2-one
• PubChem CID: 123349408
• Molecular Formula: C36H34Cl2N4O3
• Molecular Weight: 641.60 g/mol
• Exact Mass: 640.20
• IUPAC Name: 3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-chromen-3-yl)-7-ethyl-8-(4-morpholin-2-ylanilino)-6H-pyrido[2,3-b]azepin-2-one
• SMILES: CCC1=C(Nc2ccc(C3CNCCO3)cc2)N=c2c(cc(-c3ccc(Cl)cc3Cl)c(=O)n2C2COc3ccccc3C2)=CC1
• InChI: InChI=1S/C36H34Cl2N4O3/c1-2-22-7-8-25-18-30(29-14-11-26(37)19-31(29)38)36(43)42(28-17-24-5-3-4-6-32(24)45-21-28)35(25)41-34(22)40-27-12-9-23(10-13-27)33-20-39-15-16-44-33/h3-6,8-14,18-19,28,33,39-40H,2,7,15-17,20-21H2,1H3
• InChIKey: KZJDDSUUSZQJQA-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 76.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.60
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-chromen-3-yl)-7-ethyl-8-(4-morpholin-2-ylanilino)-6H-pyrido[2,3-b]azepin-2-one?

The IUPAC name of 3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-chromen-3-yl)-7-ethyl-8-(4-morpholin-2-ylanilino)-6H-pyrido[2,3-b]azepin-2-one (CID 123349408) is 3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-chromen-3-yl)-7-ethyl-8-(4-morpholin-2-ylanilino)-6H-pyrido[2,3-b]azepin-2-one.

What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-chromen-3-yl)-7-ethyl-8-(4-morpholin-2-ylanilino)-6H-pyrido[2,3-b]azepin-2-one?

The canonical SMILES for 3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-chromen-3-yl)-7-ethyl-8-(4-morpholin-2-ylanilino)-6H-pyrido[2,3-b]azepin-2-one is CCC1=C(Nc2ccc(C3CNCCO3)cc2)N=c2c(cc(-c3ccc(Cl)cc3Cl)c(=O)n2C2COc3ccccc3C2)=CC1.

What is the InChIKey of 3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-chromen-3-yl)-7-ethyl-8-(4-morpholin-2-ylanilino)-6H-pyrido[2,3-b]azepin-2-one?

The InChIKey is KZJDDSUUSZQJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34Cl2N4O3/c1-2-22-7-8-25-18-30(29-14-11-26(37)19-31(29)38)36(43)42(28-17-24-5-3-4-6-32(24)45-21-28)35(25)41-34(22)40-27-12-9-23(10-13-27)33-20-39-15-16-44-33/h3-6,8-14,18-19,28,33,39-40H,2,7,15-17,20-21H2,1H3.

What are the key properties of 3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-chromen-3-yl)-7-ethyl-8-(4-morpholin-2-ylanilino)-6H-pyrido[2,3-b]azepin-2-one?

3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-chromen-3-yl)-7-ethyl-8-(4-morpholin-2-ylanilino)-6H-pyrido[2,3-b]azepin-2-one has a molecular weight of 641.60 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-chromen-3-yl)-7-ethyl-8-(4-morpholin-2-ylanilino)-6H-pyrido[2,3-b]azepin-2-one is sourced from PubChem (CID 123349408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).