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

C25H28FN3O — CID 171835607

IUPAC1-(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
SMILESCN1c2cccc3c2N(CC12CC2)[C@H]1CCN(CCC(=O)c2ccc(F)cc2)C[C@@H]31
InChIInChI=1S/C25H28FN3O/c1-27-22-4-2-3-19-20-15-28(14-10-23(30)17-5-7-18(26)8-6-17)13-9-21(20)29(24(19)22)16-25(27)11-12-25/h2-8,20-21H,9-16H2,1H3/t20-,21-/m0/s1
InChIKeyXUBHWQBXRIQYHG-SFTDATJTSA-N
MW405.52 g/mol
LogP4.06
Rot. Bonds4

About 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

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 (PubChem CID 171835607) has the molecular formula C25H28FN3O and a molecular weight of 405.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID171835607
Molecular FormulaC25H28FN3O
Molecular Weight405.52 g/mol
Exact Mass405.22
IUPAC Name1-(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
SMILESCN1c2cccc3c2N(CC12CC2)[C@H]1CCN(CCC(=O)c2ccc(F)cc2)C[C@@H]31
InChIInChI=1S/C25H28FN3O/c1-27-22-4-2-3-19-20-15-28(14-10-23(30)17-5-7-18(26)8-6-17)13-9-21(20)29(24(19)22)16-25(27)11-12-25/h2-8,20-21H,9-16H2,1H3/t20-,21-/m0/s1
InChIKeyXUBHWQBXRIQYHG-SFTDATJTSA-N
XLogP4.06
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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,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
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
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
4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one
CID 153415795
1-(4-methylphenyl)-4-[(10R,15S)-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 58806125
1-(4-methylphenyl)-4-(2,2,3,3-tetradeuterio-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 161270909
octanoyloxymethyl (10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate
CID 118697640

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1c2cccc3c2N(CC12CC2)[C@H]1CCN(CCC(=O)c2ccc(F)cc2)C[C@@H]31.
What is the InChIKey of 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?
The InChIKey is XUBHWQBXRIQYHG-SFTDATJTSA-N. The full InChI is InChI=1S/C25H28FN3O/c1-27-22-4-2-3-19-20-15-28(14-10-23(30)17-5-7-18(26)8-6-17)13-9-21(20)29(24(19)22)16-25(27)11-12-25/h2-8,20-21H,9-16H2,1H3/t20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 405.52 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171835607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).