2-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-10-[(1S,2S)-2-fluorocyclopropyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid

C26H33FN2O3 — CID 163776913

About 2-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-10-[(1S,2S)-2-fluorocyclopropyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid

2-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-10-[(1S,2S)-2-fluorocyclopropyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid (PubChem CID 163776913) has the molecular formula C26H33FN2O3 and a molecular weight of 440.56 g/mol. Its IUPAC name is 2-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-10-[(1S,2S)-2-fluorocyclopropyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-10-[(1S,2S)-2-fluorocyclopropyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid
• PubChem CID: 163776913
• Molecular Formula: C26H33FN2O3
• Molecular Weight: 440.56 g/mol
• Exact Mass: 440.25
• IUPAC Name: 2-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-10-[(1S,2S)-2-fluorocyclopropyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid
• SMILES: CCNC1([C@@H]2CCN(c3ccc4c(c3C)C([C@@H]3C[C@@H]3F)CCC=C(C(=O)O)C4=O)C2)CC1
• InChI: InChI=1S/C26H33FN2O3/c1-3-28-26(10-11-26)16-9-12-29(14-16)22-8-7-18-23(15(22)2)17(20-13-21(20)27)5-4-6-19(24(18)30)25(31)32/h6-8,16-17,20-21,28H,3-5,9-14H2,1-2H3,(H,31,32)/t16-,17?,20+,21+/m1/s1
• InChIKey: MLGPNGAFFNCPIR-LNYGYJLXSA-N
• XLogP: 4.39
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.56
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-10-[(1S,2S)-2-fluorocyclopropyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid?

The IUPAC name of 2-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-10-[(1S,2S)-2-fluorocyclopropyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid (CID 163776913) is 2-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-10-[(1S,2S)-2-fluorocyclopropyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid.

What is the SMILES notation for 2-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-10-[(1S,2S)-2-fluorocyclopropyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid?

The canonical SMILES for 2-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-10-[(1S,2S)-2-fluorocyclopropyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid is CCNC1([C@@H]2CCN(c3ccc4c(c3C)C([C@@H]3C[C@@H]3F)CCC=C(C(=O)O)C4=O)C2)CC1.

What is the InChIKey of 2-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-10-[(1S,2S)-2-fluorocyclopropyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid?

The InChIKey is MLGPNGAFFNCPIR-LNYGYJLXSA-N. The full InChI is InChI=1S/C26H33FN2O3/c1-3-28-26(10-11-26)16-9-12-29(14-16)22-8-7-18-23(15(22)2)17(20-13-21(20)27)5-4-6-19(24(18)30)25(31)32/h6-8,16-17,20-21,28H,3-5,9-14H2,1-2H3,(H,31,32)/t16-,17?,20+,21+/m1/s1.

What are the key properties of 2-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-10-[(1S,2S)-2-fluorocyclopropyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid?

2-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-10-[(1S,2S)-2-fluorocyclopropyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid has a molecular weight of 440.56 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-10-[(1S,2S)-2-fluorocyclopropyl]-1-methyl-5-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylic acid is sourced from PubChem (CID 163776913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).