1-[4-[[(1S,2S)-6-chloro-2-[cyclopentyl(prop-2-enyl)amino]-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]-3-methylimidazol-2-one

C27H28ClF2N3O2 — CID 58393486

About 1-[4-[[(1S,2S)-6-chloro-2-[cyclopentyl(prop-2-enyl)amino]-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]-3-methylimidazol-2-one

1-[4-[[(1S,2S)-6-chloro-2-[cyclopentyl(prop-2-enyl)amino]-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]-3-methylimidazol-2-one (PubChem CID 58393486) has the molecular formula C27H28ClF2N3O2 and a molecular weight of 499.99 g/mol. Its IUPAC name is 1-[4-[[(1S,2S)-6-chloro-2-[cyclopentyl(prop-2-enyl)amino]-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]-3-methylimidazol-2-one.

Molecular Properties

• Compound Name: 1-[4-[[(1S,2S)-6-chloro-2-[cyclopentyl(prop-2-enyl)amino]-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]-3-methylimidazol-2-one
• PubChem CID: 58393486
• Molecular Formula: C27H28ClF2N3O2
• Molecular Weight: 499.99 g/mol
• Exact Mass: 499.18
• IUPAC Name: 1-[4-[[(1S,2S)-6-chloro-2-[cyclopentyl(prop-2-enyl)amino]-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]-3-methylimidazol-2-one
• SMILES: C=CCN(C1CCCC1)[C@H]1Cc2c(F)cc(Cl)cc2[C@@H]1Oc1ccc(-n2ccn(C)c2=O)cc1F
• InChI: InChI=1S/C27H28ClF2N3O2/c1-3-10-32(18-6-4-5-7-18)24-16-20-21(13-17(28)14-22(20)29)26(24)35-25-9-8-19(15-23(25)30)33-12-11-31(2)27(33)34/h3,8-9,11-15,18,24,26H,1,4-7,10,16H2,2H3/t24-,26-/m0/s1
• InChIKey: RIFRAMYLSDLWJK-AHWVRZQESA-N
• XLogP: 5.58
• TPSA: 39.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.99
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1S,2S)-6-chloro-2-[cyclopentyl(prop-2-enyl)amino]-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]-3-methylimidazol-2-one?

The IUPAC name of 1-[4-[[(1S,2S)-6-chloro-2-[cyclopentyl(prop-2-enyl)amino]-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]-3-methylimidazol-2-one (CID 58393486) is 1-[4-[[(1S,2S)-6-chloro-2-[cyclopentyl(prop-2-enyl)amino]-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]-3-methylimidazol-2-one.

What is the SMILES notation for 1-[4-[[(1S,2S)-6-chloro-2-[cyclopentyl(prop-2-enyl)amino]-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]-3-methylimidazol-2-one?

The canonical SMILES for 1-[4-[[(1S,2S)-6-chloro-2-[cyclopentyl(prop-2-enyl)amino]-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]-3-methylimidazol-2-one is C=CCN(C1CCCC1)[C@H]1Cc2c(F)cc(Cl)cc2[C@@H]1Oc1ccc(-n2ccn(C)c2=O)cc1F.

What is the InChIKey of 1-[4-[[(1S,2S)-6-chloro-2-[cyclopentyl(prop-2-enyl)amino]-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]-3-methylimidazol-2-one?

The InChIKey is RIFRAMYLSDLWJK-AHWVRZQESA-N. The full InChI is InChI=1S/C27H28ClF2N3O2/c1-3-10-32(18-6-4-5-7-18)24-16-20-21(13-17(28)14-22(20)29)26(24)35-25-9-8-19(15-23(25)30)33-12-11-31(2)27(33)34/h3,8-9,11-15,18,24,26H,1,4-7,10,16H2,2H3/t24-,26-/m0/s1.

What are the key properties of 1-[4-[[(1S,2S)-6-chloro-2-[cyclopentyl(prop-2-enyl)amino]-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]-3-methylimidazol-2-one?

1-[4-[[(1S,2S)-6-chloro-2-[cyclopentyl(prop-2-enyl)amino]-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]-3-methylimidazol-2-one has a molecular weight of 499.99 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(1S,2S)-6-chloro-2-[cyclopentyl(prop-2-enyl)amino]-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 58393486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).