(3R)-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C31H33FN2O6 — CID 1174203

About (3R)-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1174203) has the molecular formula C31H33FN2O6 and a molecular weight of 548.61 g/mol. Its IUPAC name is (3R)-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 1174203
• Molecular Formula: C31H33FN2O6
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.23
• IUPAC Name: (3R)-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)[C@H]2COc3ccccc3O2)c2ccc(F)cc2)cc1OC
• InChI: InChI=1S/C31H33FN2O6/c1-37-24-17-12-20(18-27(24)38-2)29(30(35)33-22-8-4-3-5-9-22)34(23-15-13-21(32)14-16-23)31(36)28-19-39-25-10-6-7-11-26(25)40-28/h6-7,10-18,22,28-29H,3-5,8-9,19H2,1-2H3,(H,33,35)/t28-,29-/m1/s1
• InChIKey: GCFNSCPTWPIVCS-FQLXRVMXSA-N
• XLogP: 5.21
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R)-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1174203) is (3R)-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

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

The canonical SMILES for (3R)-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)[C@H]2COc3ccccc3O2)c2ccc(F)cc2)cc1OC.

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

The InChIKey is GCFNSCPTWPIVCS-FQLXRVMXSA-N. The full InChI is InChI=1S/C31H33FN2O6/c1-37-24-17-12-20(18-27(24)38-2)29(30(35)33-22-8-4-3-5-9-22)34(23-15-13-21(32)14-16-23)31(36)28-19-39-25-10-6-7-11-26(25)40-28/h6-7,10-18,22,28-29H,3-5,8-9,19H2,1-2H3,(H,33,35)/t28-,29-/m1/s1.

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

(3R)-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 548.61 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1174203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).