(3R)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C28H29FN2O5 — CID 1174426

About (3R)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1174426) has the molecular formula C28H29FN2O5 and a molecular weight of 492.55 g/mol. Its IUPAC name is (3R)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 1174426
• Molecular Formula: C28H29FN2O5
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.21
• IUPAC Name: (3R)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: O=C(NC1CCCCC1)[C@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C28H29FN2O5/c29-20-14-12-19(13-15-20)17-31(28(33)25-18-35-22-9-4-5-10-23(22)36-25)26(24-11-6-16-34-24)27(32)30-21-7-2-1-3-8-21/h4-6,9-16,21,25-26H,1-3,7-8,17-18H2,(H,30,32)/t25-,26+/m1/s1
• InChIKey: DKSBCNTUXZGDOZ-FTJBHMTQSA-N
• XLogP: 4.78
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1174426) is (3R)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

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

The canonical SMILES for (3R)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NC1CCCCC1)[C@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)[C@H]1COc2ccccc2O1.

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

The InChIKey is DKSBCNTUXZGDOZ-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H29FN2O5/c29-20-14-12-19(13-15-20)17-31(28(33)25-18-35-22-9-4-5-10-23(22)36-25)26(24-11-6-16-34-24)27(32)30-21-7-2-1-3-8-21/h4-6,9-16,21,25-26H,1-3,7-8,17-18H2,(H,30,32)/t25-,26+/m1/s1.

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

(3R)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1174426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).