4-(cyclobutylmethoxy)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione

C23H27N3O4 — CID 162689105

IUPAC4-(cyclobutylmethoxy)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
SMILESCN1C(=O)c2c(O)c(=O)ccn2N2C(c3ccccc3)C(OCC3CCC3)CCC12
InChIInChI=1S/C23H27N3O4/c1-24-19-11-10-18(30-14-15-6-5-7-15)20(16-8-3-2-4-9-16)26(19)25-13-12-17(27)22(28)21(25)23(24)29/h2-4,8-9,12-13,15,18-20,28H,5-7,10-11,14H2,1H3
InChIKeyZCOCTSGQXDDLPE-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.62
Rot. Bonds4

About 4-(cyclobutylmethoxy)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione

4-(cyclobutylmethoxy)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione (PubChem CID 162689105) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-(cyclobutylmethoxy)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name4-(cyclobutylmethoxy)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
PubChem CID162689105
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name4-(cyclobutylmethoxy)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
SMILESCN1C(=O)c2c(O)c(=O)ccn2N2C(c3ccccc3)C(OCC3CCC3)CCC12
InChIInChI=1S/C23H27N3O4/c1-24-19-11-10-18(30-14-15-6-5-7-15)20(16-8-3-2-4-9-16)26(19)25-13-12-17(27)22(28)21(25)23(24)29/h2-4,8-9,12-13,15,18-20,28H,5-7,10-11,14H2,1H3
InChIKeyZCOCTSGQXDDLPE-UHFFFAOYSA-N
XLogP2.62
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(cyclobutylmethoxy)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione with MolForge

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Related Compounds

5-[(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)oxy]pentanenitrile
CID 162689031
4-(2-cyclopropylethyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162688947
(3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689083
4-(3,3-difluoropropyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689094
4-(3,4-difluorophenyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689017
2,2,2-trifluoro-N-(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)acetamide
CID 166959932
(2S,13R)-17-hydroxy-14-methyl-2-phenyl-9-oxa-1,14,21-triazatetracyclo[11.8.0.03,8.016,21]henicosa-3,5,7,16,19-pentaene-15,18-dione
CID 168831796
(2R)-5,6-difluoro-16-hydroxy-13-methyl-2-phenyl-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione
CID 168831850
3-(2-chlorophenyl)-11-hydroxy-3,8-dimethyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 170666509
4,11-dihydroxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162688946
3-(4-fluorophenyl)-11-hydroxy-3,8-dimethyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 170666468
11-hydroxy-3,8-dimethyl-3-pyridin-4-yl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 170666558

Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylmethoxy)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of 4-(cyclobutylmethoxy)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione (CID 162689105) is 4-(cyclobutylmethoxy)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for 4-(cyclobutylmethoxy)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for 4-(cyclobutylmethoxy)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione is CN1C(=O)c2c(O)c(=O)ccn2N2C(c3ccccc3)C(OCC3CCC3)CCC12.
What is the InChIKey of 4-(cyclobutylmethoxy)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
The InChIKey is ZCOCTSGQXDDLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-24-19-11-10-18(30-14-15-6-5-7-15)20(16-8-3-2-4-9-16)26(19)25-13-12-17(27)22(28)21(25)23(24)29/h2-4,8-9,12-13,15,18-20,28H,5-7,10-11,14H2,1H3.
What are the key properties of 4-(cyclobutylmethoxy)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
4-(cyclobutylmethoxy)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione has a molecular weight of 409.49 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylmethoxy)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 162689105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).