(14S)-14-(4-butoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

C22H25N3O2 — CID 95120230

IUPAC(14S)-14-(4-butoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
SMILESCCCCOc1ccc([C@@H]2CC(=O)NCc3nc4ccc(C)cn4c32)cc1
InChIInChI=1S/C22H25N3O2/c1-3-4-11-27-17-8-6-16(7-9-17)18-12-21(26)23-13-19-22(18)25-14-15(2)5-10-20(25)24-19/h5-10,14,18H,3-4,11-13H2,1-2H3,(H,23,26)/t18-/m0/s1
InChIKeySVADIGUVOAUSOX-SFHVURJKSA-N
MW363.46 g/mol
LogP3.97
Rot. Bonds5

About (14S)-14-(4-butoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

(14S)-14-(4-butoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one (PubChem CID 95120230) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (14S)-14-(4-butoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one.

Molecular Properties

Compound Name(14S)-14-(4-butoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
PubChem CID95120230
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(14S)-14-(4-butoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
SMILESCCCCOc1ccc([C@@H]2CC(=O)NCc3nc4ccc(C)cn4c32)cc1
InChIInChI=1S/C22H25N3O2/c1-3-4-11-27-17-8-6-16(7-9-17)18-12-21(26)23-13-19-22(18)25-14-15(2)5-10-20(25)24-19/h5-10,14,18H,3-4,11-13H2,1-2H3,(H,23,26)/t18-/m0/s1
InChIKeySVADIGUVOAUSOX-SFHVURJKSA-N
XLogP3.97
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(14R)-4-methyl-14-[4-(trifluoromethyl)phenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95135914
14-(4-methoxy-3-methylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50970285
(14S)-14-(3-ethenylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95130328
(14R)-14-(8-methoxyquinolin-2-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95134756
14-(2,3-dimethyl-1H-indol-7-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50961020
(14S)-14-(6-methoxy-3-pyridinyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95120911
(13S)-13-[4-(diethylamino)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 95121544
4-methyl-13-(4-pyrazol-1-ylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 50975009
(4S)-4-(4-butoxyphenyl)-3-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136825352
(4S)-4-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871388
3-[4-[4-[4-(2,5-dioxopyrrolidin-3-yl)phenoxy]butoxy]phenyl]pyrrolidine-2,5-dione
CID 3071135
3-(4-hexoxyphenyl)piperidine-2,6-dione
CID 172584857

Frequently Asked Questions

What is the IUPAC name of (14S)-14-(4-butoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The IUPAC name of (14S)-14-(4-butoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one (CID 95120230) is (14S)-14-(4-butoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one.
What is the SMILES notation for (14S)-14-(4-butoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The canonical SMILES for (14S)-14-(4-butoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one is CCCCOc1ccc([C@@H]2CC(=O)NCc3nc4ccc(C)cn4c32)cc1.
What is the InChIKey of (14S)-14-(4-butoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The InChIKey is SVADIGUVOAUSOX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-3-4-11-27-17-8-6-16(7-9-17)18-12-21(26)23-13-19-22(18)25-14-15(2)5-10-20(25)24-19/h5-10,14,18H,3-4,11-13H2,1-2H3,(H,23,26)/t18-/m0/s1.
What are the key properties of (14S)-14-(4-butoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
(14S)-14-(4-butoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one has a molecular weight of 363.46 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-14-(4-butoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one is sourced from PubChem (CID 95120230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).