3-[(10R,15S)-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)propan-1-one

C24H28FN3O — CID 178095453

IUPAC3-[(10R,15S)-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)propan-1-one
SMILESCN1CCN2c3c(cccc31)[C@@H]1CN(CCC(=O)c3ccc(F)cc3)CC[C@@]12C
InChIInChI=1S/C24H28FN3O/c1-24-11-13-27(12-10-22(29)17-6-8-18(25)9-7-17)16-20(24)19-4-3-5-21-23(19)28(24)15-14-26(21)2/h3-9,20H,10-16H2,1-2H3/t20-,24-/m0/s1
InChIKeyKCSMIGYGXCKESP-RDPSFJRHSA-N
MW393.51 g/mol
LogP3.92
Rot. Bonds4

About 3-[(10R,15S)-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)propan-1-one

3-[(10R,15S)-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)propan-1-one (PubChem CID 178095453) has the molecular formula C24H28FN3O and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-[(10R,15S)-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)propan-1-one.

Molecular Properties

Compound Name3-[(10R,15S)-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)propan-1-one
PubChem CID178095453
Molecular FormulaC24H28FN3O
Molecular Weight393.51 g/mol
Exact Mass393.22
IUPAC Name3-[(10R,15S)-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)propan-1-one
SMILESCN1CCN2c3c(cccc31)[C@@H]1CN(CCC(=O)c3ccc(F)cc3)CC[C@@]12C
InChIInChI=1S/C24H28FN3O/c1-24-11-13-27(12-10-22(29)17-6-8-18(25)9-7-17)16-20(24)19-4-3-5-21-23(19)28(24)15-14-26(21)2/h3-9,20H,10-16H2,1-2H3/t20-,24-/m0/s1
InChIKeyKCSMIGYGXCKESP-RDPSFJRHSA-N
XLogP3.92
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(10R,15S)-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)propan-1-one with MolForge

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Related Compounds

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,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)-3-[(10R,15S)-4-methylspiro[1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-3,1'-cyclopropane]-12-yl]propan-1-one
CID 171835607
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
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-[(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
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)propan-1-one
CID 43793238
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-[(10R,15S)-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 153491540
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

Frequently Asked Questions

What is the IUPAC name of 3-[(10R,15S)-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)propan-1-one?
The IUPAC name of 3-[(10R,15S)-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)propan-1-one (CID 178095453) is 3-[(10R,15S)-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)propan-1-one.
What is the SMILES notation for 3-[(10R,15S)-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)propan-1-one?
The canonical SMILES for 3-[(10R,15S)-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)propan-1-one is CN1CCN2c3c(cccc31)[C@@H]1CN(CCC(=O)c3ccc(F)cc3)CC[C@@]12C.
What is the InChIKey of 3-[(10R,15S)-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)propan-1-one?
The InChIKey is KCSMIGYGXCKESP-RDPSFJRHSA-N. The full InChI is InChI=1S/C24H28FN3O/c1-24-11-13-27(12-10-22(29)17-6-8-18(25)9-7-17)16-20(24)19-4-3-5-21-23(19)28(24)15-14-26(21)2/h3-9,20H,10-16H2,1-2H3/t20-,24-/m0/s1.
What are the key properties of 3-[(10R,15S)-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)propan-1-one?
3-[(10R,15S)-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)propan-1-one has a molecular weight of 393.51 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(10R,15S)-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)propan-1-one is sourced from PubChem (CID 178095453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).