(1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1a-iodo-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid

C25H26FIN2O5S — CID 90130951

About (1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1a-iodo-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid

(1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1a-iodo-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid (PubChem CID 90130951) has the molecular formula C25H26FIN2O5S and a molecular weight of 612.46 g/mol. Its IUPAC name is (1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1a-iodo-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1a-iodo-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid
• PubChem CID: 90130951
• Molecular Formula: C25H26FIN2O5S
• Molecular Weight: 612.46 g/mol
• Exact Mass: 612.06
• IUPAC Name: (1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1a-iodo-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid
• SMILES: O=C(O)c1c(NS(=O)c2ccc(F)cc2/C=C\CN2CC[C@H](CO)C2)ccc2c1OC[C@]1(I)C[C@H]21
• InChI: InChI=1S/C25H26FIN2O5S/c26-17-3-6-21(16(10-17)2-1-8-29-9-7-15(12-29)13-30)35(33)28-20-5-4-18-19-11-25(19,27)14-34-23(18)22(20)24(31)32/h1-6,10,15,19,28,30H,7-9,11-14H2,(H,31,32)/b2-1-/t15-,19+,25+,35?/m0/s1
• InChIKey: PJINOMMSCYCLBU-HFHALSQOSA-N
• XLogP: 4.04
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.46
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1a-iodo-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid?

The IUPAC name of (1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1a-iodo-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid (CID 90130951) is (1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1a-iodo-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid.

What is the SMILES notation for (1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1a-iodo-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid?

The canonical SMILES for (1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1a-iodo-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid is O=C(O)c1c(NS(=O)c2ccc(F)cc2/C=C\CN2CC[C@H](CO)C2)ccc2c1OC[C@]1(I)C[C@H]21.

What is the InChIKey of (1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1a-iodo-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid?

The InChIKey is PJINOMMSCYCLBU-HFHALSQOSA-N. The full InChI is InChI=1S/C25H26FIN2O5S/c26-17-3-6-21(16(10-17)2-1-8-29-9-7-15(12-29)13-30)35(33)28-20-5-4-18-19-11-25(19,27)14-34-23(18)22(20)24(31)32/h1-6,10,15,19,28,30H,7-9,11-14H2,(H,31,32)/b2-1-/t15-,19+,25+,35?/m0/s1.

What are the key properties of (1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1a-iodo-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid?

(1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1a-iodo-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid has a molecular weight of 612.46 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1a-iodo-2,7b-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid is sourced from PubChem (CID 90130951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).