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

C25H29FN2O — CID 130184869

IUPAC1-(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
SMILESCC1CCN2c3c1cccc3[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIInChI=1S/C25H29FN2O/c1-17-11-15-28-23-12-14-27(16-22(23)21-5-2-4-20(17)25(21)28)13-3-6-24(29)18-7-9-19(26)10-8-18/h2,4-5,7-10,17,22-23H,3,6,11-16H2,1H3/t17?,22-,23-/m0/s1
InChIKeyLQXQRIJCKHNYDS-CNZKWUBKSA-N
MW392.52 g/mol
LogP4.97
Rot. Bonds5

About 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

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 (PubChem CID 130184869) has the molecular formula C25H29FN2O and a molecular weight of 392.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID130184869
Molecular FormulaC25H29FN2O
Molecular Weight392.52 g/mol
Exact Mass392.23
IUPAC Name1-(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
SMILESCC1CCN2c3c1cccc3[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIInChI=1S/C25H29FN2O/c1-17-11-15-28-23-12-14-27(16-22(23)21-5-2-4-20(17)25(21)28)13-3-6-24(29)18-7-9-19(26)10-8-18/h2,4-5,7-10,17,22-23H,3,6,11-16H2,1H3/t17?,22-,23-/m0/s1
InChIKeyLQXQRIJCKHNYDS-CNZKWUBKSA-N
XLogP4.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 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
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-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-(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
4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)-1-(4-fluorophenyl)butan-1-one
CID 22021641
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-(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)-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCN2c3c1cccc3[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.
What is the InChIKey of 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?
The InChIKey is LQXQRIJCKHNYDS-CNZKWUBKSA-N. The full InChI is InChI=1S/C25H29FN2O/c1-17-11-15-28-23-12-14-27(16-22(23)21-5-2-4-20(17)25(21)28)13-3-6-24(29)18-7-9-19(26)10-8-18/h2,4-5,7-10,17,22-23H,3,6,11-16H2,1H3/t17?,22-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 392.52 g/mol, XLogP of 4.97, 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-[(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 is sourced from PubChem (CID 130184869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).