(1R,2R,4S,6R,9S,11R)-6-benzyl-2,12,12-trimethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one

C27H31NO2 — CID 10501248

IUPAC(1R,2R,4S,6R,9S,11R)-6-benzyl-2,12,12-trimethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one
SMILESCC1(C)[C@H]2C[C@@H]3N4C(=O)[C@H](Cc5ccccc5)C[C@@]4(c4ccccc4)O[C@]3(C)[C@@H]1C2
InChIInChI=1S/C27H31NO2/c1-25(2)21-15-22(25)26(3)23(16-21)28-24(29)19(14-18-10-6-4-7-11-18)17-27(28,30-26)20-12-8-5-9-13-20/h4-13,19,21-23H,14-17H2,1-3H3/t19-,21-,22-,23+,26-,27+/m1/s1
InChIKeyZVKYGSNEGFQOIA-JTLRLOPKSA-N
MW401.55 g/mol
LogP5.15
Rot. Bonds3

About (1R,2R,4S,6R,9S,11R)-6-benzyl-2,12,12-trimethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one

(1R,2R,4S,6R,9S,11R)-6-benzyl-2,12,12-trimethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one (PubChem CID 10501248) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is (1R,2R,4S,6R,9S,11R)-6-benzyl-2,12,12-trimethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one.

Molecular Properties

Compound Name(1R,2R,4S,6R,9S,11R)-6-benzyl-2,12,12-trimethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one
PubChem CID10501248
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Name(1R,2R,4S,6R,9S,11R)-6-benzyl-2,12,12-trimethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one
SMILESCC1(C)[C@H]2C[C@@H]3N4C(=O)[C@H](Cc5ccccc5)C[C@@]4(c4ccccc4)O[C@]3(C)[C@@H]1C2
InChIInChI=1S/C27H31NO2/c1-25(2)21-15-22(25)26(3)23(16-21)28-24(29)19(14-18-10-6-4-7-11-18)17-27(28,30-26)20-12-8-5-9-13-20/h4-13,19,21-23H,14-17H2,1-3H3/t19-,21-,22-,23+,26-,27+/m1/s1
InChIKeyZVKYGSNEGFQOIA-JTLRLOPKSA-N
XLogP5.15
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 ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2R,4S,6R,9S,11R)-6-benzyl-2,12,12-trimethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,6R,9S,11R)-6-benzyl-2,12,12-trimethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one?
The IUPAC name of (1R,2R,4S,6R,9S,11R)-6-benzyl-2,12,12-trimethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one (CID 10501248) is (1R,2R,4S,6R,9S,11R)-6-benzyl-2,12,12-trimethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one.
What is the SMILES notation for (1R,2R,4S,6R,9S,11R)-6-benzyl-2,12,12-trimethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one?
The canonical SMILES for (1R,2R,4S,6R,9S,11R)-6-benzyl-2,12,12-trimethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one is CC1(C)[C@H]2C[C@@H]3N4C(=O)[C@H](Cc5ccccc5)C[C@@]4(c4ccccc4)O[C@]3(C)[C@@H]1C2.
What is the InChIKey of (1R,2R,4S,6R,9S,11R)-6-benzyl-2,12,12-trimethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one?
The InChIKey is ZVKYGSNEGFQOIA-JTLRLOPKSA-N. The full InChI is InChI=1S/C27H31NO2/c1-25(2)21-15-22(25)26(3)23(16-21)28-24(29)19(14-18-10-6-4-7-11-18)17-27(28,30-26)20-12-8-5-9-13-20/h4-13,19,21-23H,14-17H2,1-3H3/t19-,21-,22-,23+,26-,27+/m1/s1.
What are the key properties of (1R,2R,4S,6R,9S,11R)-6-benzyl-2,12,12-trimethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one?
(1R,2R,4S,6R,9S,11R)-6-benzyl-2,12,12-trimethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one has a molecular weight of 401.55 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,6R,9S,11R)-6-benzyl-2,12,12-trimethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one is sourced from PubChem (CID 10501248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).