(1R,3S,4R,6S)-4-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylbicyclo[4.1.0]heptane-3-carboxylic acid

C31H40ClF2N5O5 — CID 170099735

About (1R,3S,4R,6S)-4-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylbicyclo[4.1.0]heptane-3-carboxylic acid

(1R,3S,4R,6S)-4-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylbicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 170099735) has the molecular formula C31H40ClF2N5O5 and a molecular weight of 636.14 g/mol. Its IUPAC name is (1R,3S,4R,6S)-4-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylbicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3S,4R,6S)-4-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylbicyclo[4.1.0]heptane-3-carboxylic acid
• PubChem CID: 170099735
• Molecular Formula: C31H40ClF2N5O5
• Molecular Weight: 636.14 g/mol
• Exact Mass: 635.27
• IUPAC Name: (1R,3S,4R,6S)-4-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylbicyclo[4.1.0]heptane-3-carboxylic acid
• SMILES: CN(N)/C(=C(\N)COc1ccc(Cl)c2c1[C@@H](CN1CC3(CC3)CC1=O)N(C(=O)[C@@H]1C[C@@H]3C[C@@H]3C[C@]1(C)C(=O)O)CC2)C(F)F
• InChI: InChI=1S/C31H40ClF2N5O5/c1-30(29(42)43)11-17-9-16(17)10-19(30)28(41)39-8-5-18-20(32)3-4-23(44-14-21(35)26(27(33)34)37(2)36)25(18)22(39)13-38-15-31(6-7-31)12-24(38)40/h3-4,16-17,19,22,27H,5-15,35-36H2,1-2H3,(H,42,43)/b26-21-/t16-,17+,19-,22+,30-/m0/s1
• InChIKey: ZDMQJKMXOXXULE-FKYHPJTASA-N
• XLogP: 3.54
• TPSA: 142.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.14
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 (1R,3S,4R,6S)-4-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylbicyclo[4.1.0]heptane-3-carboxylic acid?

The IUPAC name of (1R,3S,4R,6S)-4-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylbicyclo[4.1.0]heptane-3-carboxylic acid (CID 170099735) is (1R,3S,4R,6S)-4-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylbicyclo[4.1.0]heptane-3-carboxylic acid.

What is the SMILES notation for (1R,3S,4R,6S)-4-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylbicyclo[4.1.0]heptane-3-carboxylic acid?

The canonical SMILES for (1R,3S,4R,6S)-4-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylbicyclo[4.1.0]heptane-3-carboxylic acid is CN(N)/C(=C(\N)COc1ccc(Cl)c2c1[C@@H](CN1CC3(CC3)CC1=O)N(C(=O)[C@@H]1C[C@@H]3C[C@@H]3C[C@]1(C)C(=O)O)CC2)C(F)F.

What is the InChIKey of (1R,3S,4R,6S)-4-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylbicyclo[4.1.0]heptane-3-carboxylic acid?

The InChIKey is ZDMQJKMXOXXULE-FKYHPJTASA-N. The full InChI is InChI=1S/C31H40ClF2N5O5/c1-30(29(42)43)11-17-9-16(17)10-19(30)28(41)39-8-5-18-20(32)3-4-23(44-14-21(35)26(27(33)34)37(2)36)25(18)22(39)13-38-15-31(6-7-31)12-24(38)40/h3-4,16-17,19,22,27H,5-15,35-36H2,1-2H3,(H,42,43)/b26-21-/t16-,17+,19-,22+,30-/m0/s1.

What are the key properties of (1R,3S,4R,6S)-4-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylbicyclo[4.1.0]heptane-3-carboxylic acid?

(1R,3S,4R,6S)-4-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylbicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 636.14 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4R,6S)-4-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylbicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 170099735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).