N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C30H31FN2O6 — CID 3195911

About N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3195911) has the molecular formula C30H31FN2O6 and a molecular weight of 534.58 g/mol. Its IUPAC name is N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 3195911
• Molecular Formula: C30H31FN2O6
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.22
• IUPAC Name: N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: COc1cc(OC)cc(N(C(=O)c2ccc3c(c2)OCCO3)C(C(=O)NC2CCCC2)c2ccc(F)cc2)c1
• InChI: InChI=1S/C30H31FN2O6/c1-36-24-16-23(17-25(18-24)37-2)33(30(35)20-9-12-26-27(15-20)39-14-13-38-26)28(19-7-10-21(31)11-8-19)29(34)32-22-5-3-4-6-22/h7-12,15-18,22,28H,3-6,13-14H2,1-2H3,(H,32,34)
• InChIKey: ONTZBXQHWVRSCY-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3195911) is N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1cc(OC)cc(N(C(=O)c2ccc3c(c2)OCCO3)C(C(=O)NC2CCCC2)c2ccc(F)cc2)c1.

What is the InChIKey of N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is ONTZBXQHWVRSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O6/c1-36-24-16-23(17-25(18-24)37-2)33(30(35)20-9-12-26-27(15-20)39-14-13-38-26)28(19-7-10-21(31)11-8-19)29(34)32-22-5-3-4-6-22/h7-12,15-18,22,28H,3-6,13-14H2,1-2H3,(H,32,34).

What are the key properties of N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 534.58 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3195911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).