[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)methanone

C27H25F2N5O3S — CID 140892503

About [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)methanone

[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)methanone (PubChem CID 140892503) has the molecular formula C27H25F2N5O3S and a molecular weight of 537.59 g/mol. Its IUPAC name is [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)methanone.

Molecular Properties

• Compound Name: [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)methanone
• PubChem CID: 140892503
• Molecular Formula: C27H25F2N5O3S
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.16
• IUPAC Name: [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)methanone
• SMILES: [C-]#[N+]c1ccc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N5CCOC6(COC6)C5)C[C@H]43)c2)nc1
• InChI: InChI=1S/C27H25F2N5O3S/c1-25(18-9-16(3-5-19(18)28)10-20(29)21-6-4-17(31-2)12-32-21)22-11-27(22,38-24(30)33-25)23(35)34-7-8-37-26(13-34)14-36-15-26/h3-6,9-10,12,22H,7-8,11,13-15H2,1H3,(H2,30,33)/b20-10-/t22-,25+,27-/m0/s1
• InChIKey: ONGINUFXQCSUPD-DRUZQUHESA-N
• XLogP: 3.90
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)methanone?

The IUPAC name of [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)methanone (CID 140892503) is [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)methanone.

What is the SMILES notation for [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)methanone?

The canonical SMILES for [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)methanone is [C-]#[N+]c1ccc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N5CCOC6(COC6)C5)C[C@H]43)c2)nc1.

What is the InChIKey of [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)methanone?

The InChIKey is ONGINUFXQCSUPD-DRUZQUHESA-N. The full InChI is InChI=1S/C27H25F2N5O3S/c1-25(18-9-16(3-5-19(18)28)10-20(29)21-6-4-17(31-2)12-32-21)22-11-27(22,38-24(30)33-25)23(35)34-7-8-37-26(13-34)14-36-15-26/h3-6,9-10,12,22H,7-8,11,13-15H2,1H3,(H2,30,33)/b20-10-/t22-,25+,27-/m0/s1.

What are the key properties of [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)methanone?

[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)methanone has a molecular weight of 537.59 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)methanone is sourced from PubChem (CID 140892503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).