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

C28H33NO2 — CID 10549789

IUPAC(1R,2R,4S,6S,9S,11R)-6-benzyl-2,6,12,12-tetramethyl-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@@](C)(Cc5ccccc5)C[C@@]4(c4ccccc4)O[C@]3(C)[C@@H]1C2
InChIInChI=1S/C28H33NO2/c1-25(2)21-15-22(25)27(4)23(16-21)29-24(30)26(3,17-19-11-7-5-8-12-19)18-28(29,31-27)20-13-9-6-10-14-20/h5-14,21-23H,15-18H2,1-4H3/t21-,22-,23+,26+,27-,28+/m1/s1
InChIKeyKVFXKXSZGIAIAJ-PVIBSASFSA-N
MW415.58 g/mol
LogP5.54
Rot. Bonds3

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

(1R,2R,4S,6S,9S,11R)-6-benzyl-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one (PubChem CID 10549789) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is (1R,2R,4S,6S,9S,11R)-6-benzyl-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one.

Molecular Properties

Compound Name(1R,2R,4S,6S,9S,11R)-6-benzyl-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one
PubChem CID10549789
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Name(1R,2R,4S,6S,9S,11R)-6-benzyl-2,6,12,12-tetramethyl-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@@](C)(Cc5ccccc5)C[C@@]4(c4ccccc4)O[C@]3(C)[C@@H]1C2
InChIInChI=1S/C28H33NO2/c1-25(2)21-15-22(25)27(4)23(16-21)29-24(30)26(3,17-19-11-7-5-8-12-19)18-28(29,31-27)20-13-9-6-10-14-20/h5-14,21-23H,15-18H2,1-4H3/t21-,22-,23+,26+,27-,28+/m1/s1
InChIKeyKVFXKXSZGIAIAJ-PVIBSASFSA-N
XLogP5.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,6S,9S,11R)-6-benzyl-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one?
The IUPAC name of (1R,2R,4S,6S,9S,11R)-6-benzyl-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one (CID 10549789) is (1R,2R,4S,6S,9S,11R)-6-benzyl-2,6,12,12-tetramethyl-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,6S,9S,11R)-6-benzyl-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one?
The canonical SMILES for (1R,2R,4S,6S,9S,11R)-6-benzyl-2,6,12,12-tetramethyl-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@@](C)(Cc5ccccc5)C[C@@]4(c4ccccc4)O[C@]3(C)[C@@H]1C2.
What is the InChIKey of (1R,2R,4S,6S,9S,11R)-6-benzyl-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one?
The InChIKey is KVFXKXSZGIAIAJ-PVIBSASFSA-N. The full InChI is InChI=1S/C28H33NO2/c1-25(2)21-15-22(25)27(4)23(16-21)29-24(30)26(3,17-19-11-7-5-8-12-19)18-28(29,31-27)20-13-9-6-10-14-20/h5-14,21-23H,15-18H2,1-4H3/t21-,22-,23+,26+,27-,28+/m1/s1.
What are the key properties of (1R,2R,4S,6S,9S,11R)-6-benzyl-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one?
(1R,2R,4S,6S,9S,11R)-6-benzyl-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one has a molecular weight of 415.58 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,6S,9S,11R)-6-benzyl-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one is sourced from PubChem (CID 10549789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).