(10S)-10-benzyl-9-methyl-12-oxa-9-azatetracyclo[12.8.0.02,7.017,22]docosa-1(14),2,4,6,15,17,19,21-octaene

C28H27NO — CID 102241229

IUPAC(10S)-10-benzyl-9-methyl-12-oxa-9-azatetracyclo[12.8.0.02,7.017,22]docosa-1(14),2,4,6,15,17,19,21-octaene
SMILESCN1Cc2ccccc2-c2c(ccc3ccccc23)COC[C@@H]1Cc1ccccc1
InChIInChI=1S/C28H27NO/c1-29-18-23-12-6-8-14-27(23)28-24(16-15-22-11-5-7-13-26(22)28)19-30-20-25(29)17-21-9-3-2-4-10-21/h2-16,25H,17-20H2,1H3/t25-/m0/s1
InChIKeyOYJFXMYFBIDYNZ-VWLOTQADSA-N
MW393.53 g/mol
LogP6.08
Rot. Bonds2

About (10S)-10-benzyl-9-methyl-12-oxa-9-azatetracyclo[12.8.0.02,7.017,22]docosa-1(14),2,4,6,15,17,19,21-octaene

(10S)-10-benzyl-9-methyl-12-oxa-9-azatetracyclo[12.8.0.02,7.017,22]docosa-1(14),2,4,6,15,17,19,21-octaene (PubChem CID 102241229) has the molecular formula C28H27NO and a molecular weight of 393.53 g/mol. Its IUPAC name is (10S)-10-benzyl-9-methyl-12-oxa-9-azatetracyclo[12.8.0.02,7.017,22]docosa-1(14),2,4,6,15,17,19,21-octaene.

Molecular Properties

Compound Name(10S)-10-benzyl-9-methyl-12-oxa-9-azatetracyclo[12.8.0.02,7.017,22]docosa-1(14),2,4,6,15,17,19,21-octaene
PubChem CID102241229
Molecular FormulaC28H27NO
Molecular Weight393.53 g/mol
Exact Mass393.21
IUPAC Name(10S)-10-benzyl-9-methyl-12-oxa-9-azatetracyclo[12.8.0.02,7.017,22]docosa-1(14),2,4,6,15,17,19,21-octaene
SMILESCN1Cc2ccccc2-c2c(ccc3ccccc23)COC[C@@H]1Cc1ccccc1
InChIInChI=1S/C28H27NO/c1-29-18-23-12-6-8-14-27(23)28-24(16-15-22-11-5-7-13-26(22)28)19-30-20-25(29)17-21-9-3-2-4-10-21/h2-16,25H,17-20H2,1H3/t25-/m0/s1
InChIKeyOYJFXMYFBIDYNZ-VWLOTQADSA-N
XLogP6.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (10S)-10-benzyl-9-methyl-12-oxa-9-azatetracyclo[12.8.0.02,7.017,22]docosa-1(14),2,4,6,15,17,19,21-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S)-10-benzyl-9-methyl-12-oxa-9-azatetracyclo[12.8.0.02,7.017,22]docosa-1(14),2,4,6,15,17,19,21-octaene?
The IUPAC name of (10S)-10-benzyl-9-methyl-12-oxa-9-azatetracyclo[12.8.0.02,7.017,22]docosa-1(14),2,4,6,15,17,19,21-octaene (CID 102241229) is (10S)-10-benzyl-9-methyl-12-oxa-9-azatetracyclo[12.8.0.02,7.017,22]docosa-1(14),2,4,6,15,17,19,21-octaene.
What is the SMILES notation for (10S)-10-benzyl-9-methyl-12-oxa-9-azatetracyclo[12.8.0.02,7.017,22]docosa-1(14),2,4,6,15,17,19,21-octaene?
The canonical SMILES for (10S)-10-benzyl-9-methyl-12-oxa-9-azatetracyclo[12.8.0.02,7.017,22]docosa-1(14),2,4,6,15,17,19,21-octaene is CN1Cc2ccccc2-c2c(ccc3ccccc23)COC[C@@H]1Cc1ccccc1.
What is the InChIKey of (10S)-10-benzyl-9-methyl-12-oxa-9-azatetracyclo[12.8.0.02,7.017,22]docosa-1(14),2,4,6,15,17,19,21-octaene?
The InChIKey is OYJFXMYFBIDYNZ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H27NO/c1-29-18-23-12-6-8-14-27(23)28-24(16-15-22-11-5-7-13-26(22)28)19-30-20-25(29)17-21-9-3-2-4-10-21/h2-16,25H,17-20H2,1H3/t25-/m0/s1.
What are the key properties of (10S)-10-benzyl-9-methyl-12-oxa-9-azatetracyclo[12.8.0.02,7.017,22]docosa-1(14),2,4,6,15,17,19,21-octaene?
(10S)-10-benzyl-9-methyl-12-oxa-9-azatetracyclo[12.8.0.02,7.017,22]docosa-1(14),2,4,6,15,17,19,21-octaene has a molecular weight of 393.53 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-benzyl-9-methyl-12-oxa-9-azatetracyclo[12.8.0.02,7.017,22]docosa-1(14),2,4,6,15,17,19,21-octaene is sourced from PubChem (CID 102241229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).