4-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)butan-1-one

C26H31FN2O — CID 178095517

IUPAC4-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)butan-1-one
SMILESCN1CCC2(C)c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIInChI=1S/C26H31FN2O/c1-26-13-16-28(2)23-6-3-5-20(25(23)26)21-17-29(15-12-22(21)26)14-4-7-24(30)18-8-10-19(27)11-9-18/h3,5-6,8-11,21-22H,4,7,12-17H2,1-2H3/t21-,22-,26?/m0/s1
InChIKeyQYCJUVRPNZJOLL-PFXBLUCKSA-N
MW406.55 g/mol
LogP5.01
Rot. Bonds5

About 4-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)butan-1-one

4-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 178095517) has the molecular formula C26H31FN2O and a molecular weight of 406.55 g/mol. Its IUPAC name is 4-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)butan-1-one
PubChem CID178095517
Molecular FormulaC26H31FN2O
Molecular Weight406.55 g/mol
Exact Mass406.24
IUPAC Name4-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)butan-1-one
SMILESCN1CCC2(C)c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIInChI=1S/C26H31FN2O/c1-26-13-16-28(2)23-6-3-5-20(25(23)26)21-17-29(15-12-22(21)26)14-4-7-24(30)18-8-10-19(27)11-9-18/h3,5-6,8-11,21-22H,4,7,12-17H2,1-2H3/t21-,22-,26?/m0/s1
InChIKeyQYCJUVRPNZJOLL-PFXBLUCKSA-N
XLogP5.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)butan-1-one with MolForge

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Related Compounds

1-(4-fluorophenyl)-4-[(10R,15R)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 90655125
1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 175665310
12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 142522293
(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 130289280
4-(4,15-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one
CID 123615300
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]butan-1-one
CID 130184869
4-(4-ethyl-3,3-dihydroxy-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one
CID 177041318
1-(4-fluorophenyl)-4-[(2R,8R)-14-methyl-1,5,14-triazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-trien-5-yl]butan-1-one
CID 90655127
1-(4-fluorophenyl)-4-[(2S,8S)-14-methyl-1,5,14-triazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-trien-5-yl]butan-1-one
CID 90655113
1-(4-fluorophenyl)-4-(6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl)butan-1-one
CID 76581919
4-[(4aS,9bS)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-one
CID 70577808
3-[2-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]ethyl]-1,2-benzoxazole
CID 178095503

Frequently Asked Questions

What is the IUPAC name of 4-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)butan-1-one (CID 178095517) is 4-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)butan-1-one is CN1CCC2(C)c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.
What is the InChIKey of 4-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is QYCJUVRPNZJOLL-PFXBLUCKSA-N. The full InChI is InChI=1S/C26H31FN2O/c1-26-13-16-28(2)23-6-3-5-20(25(23)26)21-17-29(15-12-22(21)26)14-4-7-24(30)18-8-10-19(27)11-9-18/h3,5-6,8-11,21-22H,4,7,12-17H2,1-2H3/t21-,22-,26?/m0/s1.
What are the key properties of 4-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)butan-1-one?
4-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 406.55 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 178095517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).