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

C28H31ClN2O2 — CID 155994242

IUPAC2-(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
SMILESCC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)Cc1ccccc1Cl
InChIInChI=1S/C28H31ClN2O2/c1-20(2)15-24-19-33-27-14-8-5-10-22(27)17-30-26-13-7-4-11-23(26)18-31(24)28(32)16-21-9-3-6-12-25(21)29/h3-14,20,24,30H,15-19H2,1-2H3/t24-/m0/s1
InChIKeyPHAITABZLKZHOV-DEOSSOPVSA-N
MW463.02 g/mol
LogP6.33
Rot. Bonds4

About 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

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 (PubChem CID 155994242) has the molecular formula C28H31ClN2O2 and a molecular weight of 463.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID155994242
Molecular FormulaC28H31ClN2O2
Molecular Weight463.02 g/mol
Exact Mass462.21
IUPAC Name2-(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
SMILESCC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)Cc1ccccc1Cl
InChIInChI=1S/C28H31ClN2O2/c1-20(2)15-24-19-33-27-14-8-5-10-22(27)17-30-26-13-7-4-11-23(26)18-31(24)28(32)16-21-9-3-6-12-25(21)29/h3-14,20,24,30H,15-19H2,1-2H3/t24-/m0/s1
InChIKeyPHAITABZLKZHOV-DEOSSOPVSA-N
XLogP6.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H]1COc2ccccc2CNc2ccccc2CN1C(=O)Cc1ccccc1Cl.
What is the InChIKey of 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?
The InChIKey is PHAITABZLKZHOV-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H31ClN2O2/c1-20(2)15-24-19-33-27-14-8-5-10-22(27)17-30-26-13-7-4-11-23(26)18-31(24)28(32)16-21-9-3-6-12-25(21)29/h3-14,20,24,30H,15-19H2,1-2H3/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 463.02 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155994242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).