(1R,3S,4S,5S,9S,12R)-5,8,8,12-tetramethyl-4-phenyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one

C21H29NO2 — CID 10568236

IUPAC(1R,3S,4S,5S,9S,12R)-5,8,8,12-tetramethyl-4-phenyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H](c3ccccc3)[C@H](C)C(=O)N1C2(C)C
InChIInChI=1S/C21H29NO2/c1-13-10-11-16-17(12-13)24-20-18(15-8-6-5-7-9-15)14(2)19(23)22(20)21(16,3)4/h5-9,13-14,16-18,20H,10-12H2,1-4H3/t13-,14+,16-,17-,18+,20+/m1/s1
InChIKeyAMMBGFXMVFQJRX-VEBAAHATSA-N
MW327.47 g/mol
LogP4.19
Rot. Bonds1

About (1R,3S,4S,5S,9S,12R)-5,8,8,12-tetramethyl-4-phenyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one

(1R,3S,4S,5S,9S,12R)-5,8,8,12-tetramethyl-4-phenyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one (PubChem CID 10568236) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (1R,3S,4S,5S,9S,12R)-5,8,8,12-tetramethyl-4-phenyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,3S,4S,5S,9S,12R)-5,8,8,12-tetramethyl-4-phenyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one
PubChem CID10568236
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name(1R,3S,4S,5S,9S,12R)-5,8,8,12-tetramethyl-4-phenyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H](c3ccccc3)[C@H](C)C(=O)N1C2(C)C
InChIInChI=1S/C21H29NO2/c1-13-10-11-16-17(12-13)24-20-18(15-8-6-5-7-9-15)14(2)19(23)22(20)21(16,3)4/h5-9,13-14,16-18,20H,10-12H2,1-4H3/t13-,14+,16-,17-,18+,20+/m1/s1
InChIKeyAMMBGFXMVFQJRX-VEBAAHATSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,3S,4S,5S,9S,12R)-5,8,8,12-tetramethyl-4-phenyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,5S,9S,12R)-5,8,8,12-tetramethyl-4-phenyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one?
The IUPAC name of (1R,3S,4S,5S,9S,12R)-5,8,8,12-tetramethyl-4-phenyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one (CID 10568236) is (1R,3S,4S,5S,9S,12R)-5,8,8,12-tetramethyl-4-phenyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one.
What is the SMILES notation for (1R,3S,4S,5S,9S,12R)-5,8,8,12-tetramethyl-4-phenyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one?
The canonical SMILES for (1R,3S,4S,5S,9S,12R)-5,8,8,12-tetramethyl-4-phenyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H](c3ccccc3)[C@H](C)C(=O)N1C2(C)C.
What is the InChIKey of (1R,3S,4S,5S,9S,12R)-5,8,8,12-tetramethyl-4-phenyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one?
The InChIKey is AMMBGFXMVFQJRX-VEBAAHATSA-N. The full InChI is InChI=1S/C21H29NO2/c1-13-10-11-16-17(12-13)24-20-18(15-8-6-5-7-9-15)14(2)19(23)22(20)21(16,3)4/h5-9,13-14,16-18,20H,10-12H2,1-4H3/t13-,14+,16-,17-,18+,20+/m1/s1.
What are the key properties of (1R,3S,4S,5S,9S,12R)-5,8,8,12-tetramethyl-4-phenyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one?
(1R,3S,4S,5S,9S,12R)-5,8,8,12-tetramethyl-4-phenyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one has a molecular weight of 327.47 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,5S,9S,12R)-5,8,8,12-tetramethyl-4-phenyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one is sourced from PubChem (CID 10568236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).