1-[8-(4-fluorophenyl)-11a-methyl-4-(2-oxopentyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-3-yl]pentan-2-one

C32H39FN2O2 — CID 20525191

IUPAC1-[8-(4-fluorophenyl)-11a-methyl-4-(2-oxopentyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-3-yl]pentan-2-one
SMILESCCCC(=O)CC1CC=C2C(CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC32C)C1CC(=O)CCC
InChIInChI=1S/C32H39FN2O2/c1-4-6-26(36)16-21-8-15-30-28(29(21)18-27(37)7-5-2)14-9-23-17-31-22(19-32(23,30)3)20-34-35(31)25-12-10-24(33)11-13-25/h10-13,15,17,20-21,28-29H,4-9,14,16,18-19H2,1-3H3
InChIKeyWOYPKTDHCODCOV-UHFFFAOYSA-N
MW502.67 g/mol
LogP7.45
Rot. Bonds9

About 1-[8-(4-fluorophenyl)-11a-methyl-4-(2-oxopentyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-3-yl]pentan-2-one

1-[8-(4-fluorophenyl)-11a-methyl-4-(2-oxopentyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-3-yl]pentan-2-one (PubChem CID 20525191) has the molecular formula C32H39FN2O2 and a molecular weight of 502.67 g/mol. Its IUPAC name is 1-[8-(4-fluorophenyl)-11a-methyl-4-(2-oxopentyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-3-yl]pentan-2-one.

Molecular Properties

Compound Name1-[8-(4-fluorophenyl)-11a-methyl-4-(2-oxopentyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-3-yl]pentan-2-one
PubChem CID20525191
Molecular FormulaC32H39FN2O2
Molecular Weight502.67 g/mol
Exact Mass502.30
IUPAC Name1-[8-(4-fluorophenyl)-11a-methyl-4-(2-oxopentyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-3-yl]pentan-2-one
SMILESCCCC(=O)CC1CC=C2C(CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC32C)C1CC(=O)CCC
InChIInChI=1S/C32H39FN2O2/c1-4-6-26(36)16-21-8-15-30-28(29(21)18-27(37)7-5-2)14-9-23-17-31-22(19-32(23,30)3)20-34-35(31)25-12-10-24(33)11-13-25/h10-13,15,17,20-21,28-29H,4-9,14,16,18-19H2,1-3H3
InChIKeyWOYPKTDHCODCOV-UHFFFAOYSA-N
XLogP7.45
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,4aR,11aS)-8-(4-fluorophenyl)-4,11a-dimethyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole
CID 90966506
(3R,4R,11aS)-8-(4-fluorophenyl)-11a-methyl-N-(3-methylphenyl)-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole-4-carboxamide
CID 10030080
(11'aS)-8'-(4-fluorophenyl)-2,2,11'a-trimethylspiro[1,3-dioxane-5,4'-2,3,4a,5,6,11-hexahydronaphtho[1,2-f]indazole]-4,6-dione
CID 10004534
N-[(3R,4R,4aS,11aS)-11a-methyl-8-(4-methylphenyl)-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-2-methylpropanamide
CID 142877041
(4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one
CID 58980267
ethane;1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carbaldehyde
CID 142819397
ethane;methyl (2E)-2-[1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ylidene]acetate
CID 142958318
(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
CID 58622938
[(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate
CID 142958371
ethyl (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate
CID 142455753
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 89326790
3-[1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]pentan-2-yl]-1,1-diethylurea
CID 70825263

Frequently Asked Questions

What is the IUPAC name of 1-[8-(4-fluorophenyl)-11a-methyl-4-(2-oxopentyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-3-yl]pentan-2-one?
The IUPAC name of 1-[8-(4-fluorophenyl)-11a-methyl-4-(2-oxopentyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-3-yl]pentan-2-one (CID 20525191) is 1-[8-(4-fluorophenyl)-11a-methyl-4-(2-oxopentyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-3-yl]pentan-2-one.
What is the SMILES notation for 1-[8-(4-fluorophenyl)-11a-methyl-4-(2-oxopentyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-3-yl]pentan-2-one?
The canonical SMILES for 1-[8-(4-fluorophenyl)-11a-methyl-4-(2-oxopentyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-3-yl]pentan-2-one is CCCC(=O)CC1CC=C2C(CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC32C)C1CC(=O)CCC.
What is the InChIKey of 1-[8-(4-fluorophenyl)-11a-methyl-4-(2-oxopentyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-3-yl]pentan-2-one?
The InChIKey is WOYPKTDHCODCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN2O2/c1-4-6-26(36)16-21-8-15-30-28(29(21)18-27(37)7-5-2)14-9-23-17-31-22(19-32(23,30)3)20-34-35(31)25-12-10-24(33)11-13-25/h10-13,15,17,20-21,28-29H,4-9,14,16,18-19H2,1-3H3.
What are the key properties of 1-[8-(4-fluorophenyl)-11a-methyl-4-(2-oxopentyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-3-yl]pentan-2-one?
1-[8-(4-fluorophenyl)-11a-methyl-4-(2-oxopentyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-3-yl]pentan-2-one has a molecular weight of 502.67 g/mol, XLogP of 7.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(4-fluorophenyl)-11a-methyl-4-(2-oxopentyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-3-yl]pentan-2-one is sourced from PubChem (CID 20525191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).