[8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone

C25H19ClFNO — CID 4036910

IUPAC[8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(Cl)cc2c1NC(c1ccc(F)cc1)C1CC=CC21
InChIInChI=1S/C25H19ClFNO/c26-17-13-21-19-7-4-8-20(19)23(15-9-11-18(27)12-10-15)28-24(21)22(14-17)25(29)16-5-2-1-3-6-16/h1-7,9-14,19-20,23,28H,8H2
InChIKeyHWTRKWRLQBDHNK-UHFFFAOYSA-N
MW403.88 g/mol
LogP6.54
Rot. Bonds3

About [8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone

[8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone (PubChem CID 4036910) has the molecular formula C25H19ClFNO and a molecular weight of 403.88 g/mol. Its IUPAC name is [8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone.

Molecular Properties

Compound Name[8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone
PubChem CID4036910
Molecular FormulaC25H19ClFNO
Molecular Weight403.88 g/mol
Exact Mass403.11
IUPAC Name[8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(Cl)cc2c1NC(c1ccc(F)cc1)C1CC=CC21
InChIInChI=1S/C25H19ClFNO/c26-17-13-21-19-7-4-8-20(19)23(15-9-11-18(27)12-10-15)28-24(21)22(14-17)25(29)16-5-2-1-3-6-16/h1-7,9-14,19-20,23,28H,8H2
InChIKeyHWTRKWRLQBDHNK-UHFFFAOYSA-N
XLogP6.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.88
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-chloroacridin-9(10H)-one
CID 437003
2-(2-chloro-9-oxoacridin-10-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 6615384
(5-Chloro-2-((cyclopropylmethyl)amino)phenyl)(phenyl)methanone
CID 526490
6-Chloro-1,2,3,4-tetrahydroquinolin-4-one
CID 12479104
N-(2-benzoyl-4-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 2172532
N-(4-Chloro-2-methylphenyl)-4-(2-methyl-9-oxo-9,10-dihydroacridin-10-YL)butanamide
CID 15991091
1-[4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 3116374
2H-Quinolizine-1-acetamide, octahydro-N-(2-benzoyl-4-chlorophenyl)-, monohydrochloride, (1S-trans)-
CID 3074825
7-Chloro-3-[3-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridine-1,9-dione
CID 10340440
6-chloro-2-[3-[(4-fluorophenyl)methyl]phenyl]-3-methyl-1H-quinolin-4-one
CID 71593786
7-Chloro-1-[3-(dimethylamino)propylimino]-3-[3-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one
CID 136076370
6-benzoyl-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 2878129

Frequently Asked Questions

What is the IUPAC name of [8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone?
The IUPAC name of [8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone (CID 4036910) is [8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone.
What is the SMILES notation for [8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone?
The canonical SMILES for [8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone is O=C(c1ccccc1)c1cc(Cl)cc2c1NC(c1ccc(F)cc1)C1CC=CC21.
What is the InChIKey of [8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone?
The InChIKey is HWTRKWRLQBDHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFNO/c26-17-13-21-19-7-4-8-20(19)23(15-9-11-18(27)12-10-15)28-24(21)22(14-17)25(29)16-5-2-1-3-6-16/h1-7,9-14,19-20,23,28H,8H2.
What are the key properties of [8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone?
[8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone has a molecular weight of 403.88 g/mol, XLogP of 6.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone is sourced from PubChem (CID 4036910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).