cis-(1R,4S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]cyclopentane-1-carboxamide

C40H47F2N5O8S — CID 59423486

About cis-(1R,4S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]cyclopentane-1-carboxamide

cis-(1R,4S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]cyclopentane-1-carboxamide (PubChem CID 59423486) has the molecular formula C40H47F2N5O8S and a molecular weight of 795.91 g/mol. Its IUPAC name is cis-(1R,4S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,4S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]cyclopentane-1-carboxamide
• PubChem CID: 59423486
• Molecular Formula: C40H47F2N5O8S
• Molecular Weight: 795.91 g/mol
• Exact Mass: 795.31
• IUPAC Name: cis-(1R,4S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]cyclopentane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3c(c4cc(OC)ccc24)OCCN3C)CC1C(=O)C(Nc1ccc(F)c(F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H47F2N5O8S/c1-7-21-20-40(21,38(50)46-56(51,52)25-10-11-25)45-36(49)29-19-24(18-27(29)32(48)34(39(2,3)4)43-22-8-13-30(41)31(42)16-22)55-37-26-12-9-23(53-6)17-28(26)33-35(44-37)47(5)14-15-54-33/h7-9,12-13,16-17,21,24-25,27,29,34,43H,1,10-11,14-15,18-20H2,2-6H3,(H,45,49)(H,46,50)/t21-,24+,27?,29-,34?,40-/m1/s1
• InChIKey: BKNHEUMFCAWNCI-GNXHINTESA-N
• XLogP: 4.89
• TPSA: 165.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.91
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,4S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]cyclopentane-1-carboxamide?

The IUPAC name of cis-(1R,4S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]cyclopentane-1-carboxamide (CID 59423486) is cis-(1R,4S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]cyclopentane-1-carboxamide.

What is the SMILES notation for cis-(1R,4S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]cyclopentane-1-carboxamide?

The canonical SMILES for cis-(1R,4S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]cyclopentane-1-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3c(c4cc(OC)ccc24)OCCN3C)CC1C(=O)C(Nc1ccc(F)c(F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of cis-(1R,4S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]cyclopentane-1-carboxamide?

The InChIKey is BKNHEUMFCAWNCI-GNXHINTESA-N. The full InChI is InChI=1S/C40H47F2N5O8S/c1-7-21-20-40(21,38(50)46-56(51,52)25-10-11-25)45-36(49)29-19-24(18-27(29)32(48)34(39(2,3)4)43-22-8-13-30(41)31(42)16-22)55-37-26-12-9-23(53-6)17-28(26)33-35(44-37)47(5)14-15-54-33/h7-9,12-13,16-17,21,24-25,27,29,34,43H,1,10-11,14-15,18-20H2,2-6H3,(H,45,49)(H,46,50)/t21-,24+,27?,29-,34?,40-/m1/s1.

What are the key properties of cis-(1R,4S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]cyclopentane-1-carboxamide?

cis-(1R,4S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]cyclopentane-1-carboxamide has a molecular weight of 795.91 g/mol, XLogP of 4.89, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,4S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]cyclopentane-1-carboxamide is sourced from PubChem (CID 59423486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).