(2-methoxycarbonylphenyl) 4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C27H22FNO4 — CID 2929323

IUPAC(2-methoxycarbonylphenyl) 4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESCOC(=O)c1ccccc1OC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(F)cc1)N2
InChIInChI=1S/C27H22FNO4/c1-32-27(31)21-5-2-3-8-24(21)33-26(30)17-11-14-23-22(15-17)19-6-4-7-20(19)25(29-23)16-9-12-18(28)13-10-16/h2-6,8-15,19-20,25,29H,7H2,1H3
InChIKeyDDCRWQPCZQRMBM-UHFFFAOYSA-N
MW443.47 g/mol
LogP5.66
Rot. Bonds4

About (2-methoxycarbonylphenyl) 4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

(2-methoxycarbonylphenyl) 4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 2929323) has the molecular formula C27H22FNO4 and a molecular weight of 443.47 g/mol. Its IUPAC name is (2-methoxycarbonylphenyl) 4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

Compound Name(2-methoxycarbonylphenyl) 4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
PubChem CID2929323
Molecular FormulaC27H22FNO4
Molecular Weight443.47 g/mol
Exact Mass443.15
IUPAC Name(2-methoxycarbonylphenyl) 4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESCOC(=O)c1ccccc1OC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(F)cc1)N2
InChIInChI=1S/C27H22FNO4/c1-32-27(31)21-5-2-3-8-24(21)33-26(30)17-11-14-23-22(15-17)19-6-4-7-20(19)25(29-23)16-9-12-18(28)13-10-16/h2-6,8-15,19-20,25,29H,7H2,1H3
InChIKeyDDCRWQPCZQRMBM-UHFFFAOYSA-N
XLogP5.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-methoxycarbonylphenyl) 4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate with MolForge

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Related Compounds

(2-methoxycarbonylphenyl) (3aR,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 40927484
(2-methoxycarbonylphenyl) (3aS,4S,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 1326507
(2-methoxycarbonylphenyl) (3aR,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 7897264
(2-methoxycarbonylphenyl) (3aS,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 6561868
(3aR,4R,9bR)-8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 6980057
(3aS,4R,9bS)-8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7399216
methyl (3aR,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 126156874
methyl (3aS,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 126156876
4-[(3aS,4R,9bR)-8-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7235770
4-[(3aS,4R,9bS)-8-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7235772
methyl 4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 17238073
methyl (3aS,4S,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 124677775

Frequently Asked Questions

What is the IUPAC name of (2-methoxycarbonylphenyl) 4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The IUPAC name of (2-methoxycarbonylphenyl) 4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 2929323) is (2-methoxycarbonylphenyl) 4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.
What is the SMILES notation for (2-methoxycarbonylphenyl) 4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The canonical SMILES for (2-methoxycarbonylphenyl) 4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(F)cc1)N2.
What is the InChIKey of (2-methoxycarbonylphenyl) 4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The InChIKey is DDCRWQPCZQRMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO4/c1-32-27(31)21-5-2-3-8-24(21)33-26(30)17-11-14-23-22(15-17)19-6-4-7-20(19)25(29-23)16-9-12-18(28)13-10-16/h2-6,8-15,19-20,25,29H,7H2,1H3.
What are the key properties of (2-methoxycarbonylphenyl) 4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
(2-methoxycarbonylphenyl) 4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 443.47 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxycarbonylphenyl) 4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 2929323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).