(1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-phenyl-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one

C27H31NO2 — CID 101164788

IUPAC(1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-phenyl-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one
SMILESCC1(C)[C@@H]2C[C@@H]3[C@H](Cc4ccccc4)[C@@H]4[C@H](O[C@]3(C)C[C@@H]21)C(=O)N4c1ccccc1
InChIInChI=1S/C27H31NO2/c1-26(2)21-15-20-19(14-17-10-6-4-7-11-17)23-24(30-27(20,3)16-22(21)26)25(29)28(23)18-12-8-5-9-13-18/h4-13,19-24H,14-16H2,1-3H3/t19-,20+,21+,22-,23+,24-,27+/m0/s1
InChIKeyWBVYWWIHXIFUAY-XANOKAKVSA-N
MW401.55 g/mol
LogP5.10
Rot. Bonds3

About (1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-phenyl-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one

(1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-phenyl-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one (PubChem CID 101164788) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is (1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-phenyl-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one.

Molecular Properties

Compound Name(1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-phenyl-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one
PubChem CID101164788
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Name(1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-phenyl-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one
SMILESCC1(C)[C@@H]2C[C@@H]3[C@H](Cc4ccccc4)[C@@H]4[C@H](O[C@]3(C)C[C@@H]21)C(=O)N4c1ccccc1
InChIInChI=1S/C27H31NO2/c1-26(2)21-15-20-19(14-17-10-6-4-7-11-17)23-24(30-27(20,3)16-22(21)26)25(29)28(23)18-12-8-5-9-13-18/h4-13,19-24H,14-16H2,1-3H3/t19-,20+,21+,22-,23+,24-,27+/m0/s1
InChIKeyWBVYWWIHXIFUAY-XANOKAKVSA-N
XLogP5.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-phenyl-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-phenyl-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one?
The IUPAC name of (1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-phenyl-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one (CID 101164788) is (1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-phenyl-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one.
What is the SMILES notation for (1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-phenyl-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one?
The canonical SMILES for (1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-phenyl-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one is CC1(C)[C@@H]2C[C@@H]3[C@H](Cc4ccccc4)[C@@H]4[C@H](O[C@]3(C)C[C@@H]21)C(=O)N4c1ccccc1.
What is the InChIKey of (1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-phenyl-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one?
The InChIKey is WBVYWWIHXIFUAY-XANOKAKVSA-N. The full InChI is InChI=1S/C27H31NO2/c1-26(2)21-15-20-19(14-17-10-6-4-7-11-17)23-24(30-27(20,3)16-22(21)26)25(29)28(23)18-12-8-5-9-13-18/h4-13,19-24H,14-16H2,1-3H3/t19-,20+,21+,22-,23+,24-,27+/m0/s1.
What are the key properties of (1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-phenyl-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one?
(1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-phenyl-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one has a molecular weight of 401.55 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-phenyl-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one is sourced from PubChem (CID 101164788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).