N-[(2S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide

C24H23ClN2O5 — CID 31739473

About N-[(2S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide

N-[(2S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide (PubChem CID 31739473) has the molecular formula C24H23ClN2O5 and a molecular weight of 454.91 g/mol. Its IUPAC name is N-[(2S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
• PubChem CID: 31739473
• Molecular Formula: C24H23ClN2O5
• Molecular Weight: 454.91 g/mol
• Exact Mass: 454.13
• IUPAC Name: N-[(2S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1cc(Cl)c2c(c1)OCCCO2)c1ccco1
• InChI: InChI=1S/C24H23ClN2O5/c25-18-12-17(14-21-22(18)32-11-5-10-31-21)15-26-23(28)19(13-16-6-2-1-3-7-16)27-24(29)20-8-4-9-30-20/h1-4,6-9,12,14,19H,5,10-11,13,15H2,(H,26,28)(H,27,29)/t19-/m0/s1
• InChIKey: UCVWZFQXIJPPQS-IBGZPJMESA-N
• XLogP: 3.75
• TPSA: 89.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.91
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide (CID 31739473) is N-[(2S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide is O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1cc(Cl)c2c(c1)OCCCO2)c1ccco1.

What is the InChIKey of N-[(2S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?

The InChIKey is UCVWZFQXIJPPQS-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23ClN2O5/c25-18-12-17(14-21-22(18)32-11-5-10-31-21)15-26-23(28)19(13-16-6-2-1-3-7-16)27-24(29)20-8-4-9-30-20/h1-4,6-9,12,14,19H,5,10-11,13,15H2,(H,26,28)(H,27,29)/t19-/m0/s1.

What are the key properties of N-[(2S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?

N-[(2S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide has a molecular weight of 454.91 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 31739473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).