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

C29H29FN2O5 — CID 1174278

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

(3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1174278) has the molecular formula C29H29FN2O5 and a molecular weight of 504.56 g/mol. Its IUPAC name is (3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 1174278
• Molecular Formula: C29H29FN2O5
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.21
• IUPAC Name: (3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: O=C(NC1CCCCC1)[C@@H](c1ccc(O)cc1)N(C(=O)[C@H]1COc2ccccc2O1)c1ccc(F)cc1
• InChI: InChI=1S/C29H29FN2O5/c30-20-12-14-22(15-13-20)32(29(35)26-18-36-24-8-4-5-9-25(24)37-26)27(19-10-16-23(33)17-11-19)28(34)31-21-6-2-1-3-7-21/h4-5,8-17,21,26-27,33H,1-3,6-7,18H2,(H,31,34)/t26-,27-/m1/s1
• InChIKey: VSZRMAGUWIYVAE-KAYWLYCHSA-N
• XLogP: 4.89
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1174278) is (3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NC1CCCCC1)[C@@H](c1ccc(O)cc1)N(C(=O)[C@H]1COc2ccccc2O1)c1ccc(F)cc1.

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

The InChIKey is VSZRMAGUWIYVAE-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H29FN2O5/c30-20-12-14-22(15-13-20)32(29(35)26-18-36-24-8-4-5-9-25(24)37-26)27(19-10-16-23(33)17-11-19)28(34)31-21-6-2-1-3-7-21/h4-5,8-17,21,26-27,33H,1-3,6-7,18H2,(H,31,34)/t26-,27-/m1/s1.

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

(3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 504.56 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1174278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).