1-(4-fluorophenyl)-4-[(1R,12S)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one

C24H25FN2O — CID 10452160

IUPAC1-(4-fluorophenyl)-4-[(1R,12S)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one
SMILESCn1c2c(c3ccccc31)[C@H]1CC[C@@H](C2)N1CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O/c1-26-20-6-3-2-5-19(20)24-21-13-12-18(15-22(24)26)27(21)14-4-7-23(28)16-8-10-17(25)11-9-16/h2-3,5-6,8-11,18,21H,4,7,12-15H2,1H3/t18-,21+/m0/s1
InChIKeyNMLUMLDZLGGLOV-GHTZIAJQSA-N
MW376.48 g/mol
LogP5.04
Rot. Bonds5

About 1-(4-fluorophenyl)-4-[(1R,12S)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one

1-(4-fluorophenyl)-4-[(1R,12S)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one (PubChem CID 10452160) has the molecular formula C24H25FN2O and a molecular weight of 376.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(1R,12S)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(1R,12S)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one
PubChem CID10452160
Molecular FormulaC24H25FN2O
Molecular Weight376.48 g/mol
Exact Mass376.20
IUPAC Name1-(4-fluorophenyl)-4-[(1R,12S)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one
SMILESCn1c2c(c3ccccc31)[C@H]1CC[C@@H](C2)N1CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O/c1-26-20-6-3-2-5-19(20)24-21-13-12-18(15-22(24)26)27(21)14-4-7-23(28)16-8-10-17(25)11-9-16/h2-3,5-6,8-11,18,21H,4,7,12-15H2,1H3/t18-,21+/m0/s1
InChIKeyNMLUMLDZLGGLOV-GHTZIAJQSA-N
XLogP5.04
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1-(4-fluorophenyl)-4-[(1R,12S)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one with MolForge

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Related Compounds

4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-(4-fluorophenyl)butan-1-one
CID 15149406
5-[(1S,12R)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]-1-(4-fluorophenyl)pentan-1-one
CID 15646163
5-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)pentan-1-one;oxalic acid
CID 70097482
4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 104967925
2-(4-fluorophenyl)-1-[(1S,12R)-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-yl]propan-2-ol
CID 70897571
4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-thiophen-2-ylbutan-1-one
CID 15646159
(1S,12S)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene
CID 102058604
4-[3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-fluorophenyl)butan-1-one
CID 13091268
4-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 61421543
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
4-(benzimidazol-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 43218269
(10S,15R)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4,10-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-2,3-dione
CID 169306310

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(1R,12S)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[(1R,12S)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one (CID 10452160) is 1-(4-fluorophenyl)-4-[(1R,12S)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(1R,12S)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(1R,12S)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one is Cn1c2c(c3ccccc31)[C@H]1CC[C@@H](C2)N1CCCC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(1R,12S)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one?
The InChIKey is NMLUMLDZLGGLOV-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H25FN2O/c1-26-20-6-3-2-5-19(20)24-21-13-12-18(15-22(24)26)27(21)14-4-7-23(28)16-8-10-17(25)11-9-16/h2-3,5-6,8-11,18,21H,4,7,12-15H2,1H3/t18-,21+/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-4-[(1R,12S)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one?
1-(4-fluorophenyl)-4-[(1R,12S)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one has a molecular weight of 376.48 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(1R,12S)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butan-1-one is sourced from PubChem (CID 10452160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).