2-(2-methylphenyl)-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone

C29H34N2O2 — CID 133079108

IUPAC2-(2-methylphenyl)-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone
SMILESCc1ccccc1CC(=O)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1CC(C)C
InChIInChI=1S/C29H34N2O2/c1-21(2)16-26-20-33-28-15-9-7-12-24(28)18-30-27-14-8-6-13-25(27)19-31(26)29(32)17-23-11-5-4-10-22(23)3/h4-15,21,26,30H,16-20H2,1-3H3/t26-/m0/s1
InChIKeyDKNINQKYZMPVDX-SANMLTNESA-N
MW442.60 g/mol
LogP5.99
Rot. Bonds4

About 2-(2-methylphenyl)-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone

2-(2-methylphenyl)-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone (PubChem CID 133079108) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 2-(2-methylphenyl)-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylphenyl)-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone
PubChem CID133079108
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name2-(2-methylphenyl)-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone
SMILESCc1ccccc1CC(=O)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1CC(C)C
InChIInChI=1S/C29H34N2O2/c1-21(2)16-26-20-33-28-15-9-7-12-24(28)18-30-27-14-8-6-13-25(27)19-31(26)29(32)17-23-11-5-4-10-22(23)3/h4-15,21,26,30H,16-20H2,1-3H3/t26-/m0/s1
InChIKeyDKNINQKYZMPVDX-SANMLTNESA-N
XLogP5.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-methylphenyl)-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone with MolForge

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Related Compounds

2-(2-chlorophenyl)-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone
CID 155994242
2-cyclopentyl-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone
CID 133079206
[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-pyrimidin-4-ylmethanone
CID 155994368
[(12S)-12-benzyl-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
CID 133078373
2-(2-methylphenyl)-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone
CID 110069813
(4S)-12-ethyl-5-[2-(2-fluorophenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 155994423
2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]benzamide
CID 167758045
1-(3,4-dihydro-2H-chromen-3-yl)-2-(2-methylphenyl)ethanol
CID 65410770
(4S)-11-methyl-5-(3-methylbutanoyl)-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133077831
1-(2-ethylpyrrolidin-1-yl)-2-(2-methylphenyl)ethanone
CID 110671107
(4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078380
(4S)-11-ethyl-5-[2-(4-methylphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078246

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone?
The IUPAC name of 2-(2-methylphenyl)-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone (CID 133079108) is 2-(2-methylphenyl)-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone.
What is the SMILES notation for 2-(2-methylphenyl)-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone?
The canonical SMILES for 2-(2-methylphenyl)-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone is Cc1ccccc1CC(=O)N1Cc2ccccc2NCc2ccccc2OC[C@@H]1CC(C)C.
What is the InChIKey of 2-(2-methylphenyl)-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone?
The InChIKey is DKNINQKYZMPVDX-SANMLTNESA-N. The full InChI is InChI=1S/C29H34N2O2/c1-21(2)16-26-20-33-28-15-9-7-12-24(28)18-30-27-14-8-6-13-25(27)19-31(26)29(32)17-23-11-5-4-10-22(23)3/h4-15,21,26,30H,16-20H2,1-3H3/t26-/m0/s1.
What are the key properties of 2-(2-methylphenyl)-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone?
2-(2-methylphenyl)-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone has a molecular weight of 442.60 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-1-[(12S)-12-(2-methylpropyl)-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]ethanone is sourced from PubChem (CID 133079108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).