cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(oxetan-3-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(6-oxo-5-azaspiro[2.4]heptan-5-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid

C31H40ClF2N5O6 — CID 170100321

About cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(oxetan-3-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(6-oxo-5-azaspiro[2.4]heptan-5-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(oxetan-3-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(6-oxo-5-azaspiro[2.4]heptan-5-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 170100321) has the molecular formula C31H40ClF2N5O6 and a molecular weight of 652.14 g/mol. Its IUPAC name is cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(oxetan-3-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(6-oxo-5-azaspiro[2.4]heptan-5-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(oxetan-3-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(6-oxo-5-azaspiro[2.4]heptan-5-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 170100321
• Molecular Formula: C31H40ClF2N5O6
• Molecular Weight: 652.14 g/mol
• Exact Mass: 651.26
• IUPAC Name: cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(oxetan-3-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(6-oxo-5-azaspiro[2.4]heptan-5-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: C[C@]1(C(=O)O)CCCC[C@H]1C(=O)N1CCc2c(Cl)ccc(OC/C(N)=C(\C(F)F)N(N)C3COC3)c2C1N1CC2(CC2)CC1=O
• InChI: InChI=1S/C31H40ClF2N5O6/c1-30(29(42)43)8-3-2-4-19(30)28(41)37-11-7-18-20(32)5-6-22(24(18)27(37)38-16-31(9-10-31)12-23(38)40)45-15-21(35)25(26(33)34)39(36)17-13-44-14-17/h5-6,17,19,26-27H,2-4,7-16,35-36H2,1H3,(H,42,43)/b25-21-/t19-,27?,30-/m0/s1
• InChIKey: FESHPEGZNWGQCE-YFJZQTTNSA-N
• XLogP: 3.41
• TPSA: 151.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.14
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(oxetan-3-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(6-oxo-5-azaspiro[2.4]heptan-5-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(oxetan-3-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(6-oxo-5-azaspiro[2.4]heptan-5-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid (CID 170100321) is cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(oxetan-3-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(6-oxo-5-azaspiro[2.4]heptan-5-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(oxetan-3-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(6-oxo-5-azaspiro[2.4]heptan-5-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(oxetan-3-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(6-oxo-5-azaspiro[2.4]heptan-5-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid is C[C@]1(C(=O)O)CCCC[C@H]1C(=O)N1CCc2c(Cl)ccc(OC/C(N)=C(\C(F)F)N(N)C3COC3)c2C1N1CC2(CC2)CC1=O.

What is the InChIKey of cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(oxetan-3-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(6-oxo-5-azaspiro[2.4]heptan-5-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is FESHPEGZNWGQCE-YFJZQTTNSA-N. The full InChI is InChI=1S/C31H40ClF2N5O6/c1-30(29(42)43)8-3-2-4-19(30)28(41)37-11-7-18-20(32)5-6-22(24(18)27(37)38-16-31(9-10-31)12-23(38)40)45-15-21(35)25(26(33)34)39(36)17-13-44-14-17/h5-6,17,19,26-27H,2-4,7-16,35-36H2,1H3,(H,42,43)/b25-21-/t19-,27?,30-/m0/s1.

What are the key properties of cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(oxetan-3-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(6-oxo-5-azaspiro[2.4]heptan-5-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(oxetan-3-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(6-oxo-5-azaspiro[2.4]heptan-5-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 652.14 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(oxetan-3-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(6-oxo-5-azaspiro[2.4]heptan-5-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 170100321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).