(3S,5S)-N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3-[[(3S)-oxolan-3-yl]oxymethyl]-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide

C27H32N2O7S — CID 118241443

About (3S,5S)-N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3-[[(3S)-oxolan-3-yl]oxymethyl]-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide

(3S,5S)-N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3-[[(3S)-oxolan-3-yl]oxymethyl]-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide (PubChem CID 118241443) has the molecular formula C27H32N2O7S and a molecular weight of 528.63 g/mol. Its IUPAC name is (3S,5S)-N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3-[[(3S)-oxolan-3-yl]oxymethyl]-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide.

Molecular Properties

• Compound Name: (3S,5S)-N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3-[[(3S)-oxolan-3-yl]oxymethyl]-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
• PubChem CID: 118241443
• Molecular Formula: C27H32N2O7S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.19
• IUPAC Name: (3S,5S)-N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3-[[(3S)-oxolan-3-yl]oxymethyl]-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](CO[C@H]1CCOC1)CN3S(C)(=O)=O
• InChI: InChI=1S/C27H32N2O7S/c1-16-5-7-18(8-6-16)26-25(27(30)28-3)22-11-21-17(2)35-20(15-34-19-9-10-33-14-19)13-29(37(4,31)32)23(21)12-24(22)36-26/h5-8,11-12,17,19-20H,9-10,13-15H2,1-4H3,(H,28,30)/t17-,19-,20-/m0/s1
• InChIKey: OPWMDOLGUHCWTQ-IHPCNDPISA-N
• XLogP: 3.80
• TPSA: 107.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3-[[(3S)-oxolan-3-yl]oxymethyl]-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide?

The IUPAC name of (3S,5S)-N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3-[[(3S)-oxolan-3-yl]oxymethyl]-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide (CID 118241443) is (3S,5S)-N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3-[[(3S)-oxolan-3-yl]oxymethyl]-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide.

What is the SMILES notation for (3S,5S)-N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3-[[(3S)-oxolan-3-yl]oxymethyl]-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide?

The canonical SMILES for (3S,5S)-N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3-[[(3S)-oxolan-3-yl]oxymethyl]-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](CO[C@H]1CCOC1)CN3S(C)(=O)=O.

What is the InChIKey of (3S,5S)-N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3-[[(3S)-oxolan-3-yl]oxymethyl]-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide?

The InChIKey is OPWMDOLGUHCWTQ-IHPCNDPISA-N. The full InChI is InChI=1S/C27H32N2O7S/c1-16-5-7-18(8-6-16)26-25(27(30)28-3)22-11-21-17(2)35-20(15-34-19-9-10-33-14-19)13-29(37(4,31)32)23(21)12-24(22)36-26/h5-8,11-12,17,19-20H,9-10,13-15H2,1-4H3,(H,28,30)/t17-,19-,20-/m0/s1.

What are the key properties of (3S,5S)-N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3-[[(3S)-oxolan-3-yl]oxymethyl]-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide?

(3S,5S)-N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3-[[(3S)-oxolan-3-yl]oxymethyl]-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide has a molecular weight of 528.63 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3-[[(3S)-oxolan-3-yl]oxymethyl]-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide is sourced from PubChem (CID 118241443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).