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

C20H25NO2 — CID 10543511

IUPAC(1R,2R,4S,9S,11R)-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)CC[C@@]4(c4ccccc4)O[C@]3(C)[C@@H]1C2
InChIInChI=1S/C20H25NO2/c1-18(2)14-11-15(18)19(3)16(12-14)21-17(22)9-10-20(21,23-19)13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3/t14-,15-,16+,19-,20+/m1/s1
InChIKeyBTMXCHLTORTFCA-WVPQZDDBSA-N
MW311.42 g/mol
LogP3.69
Rot. Bonds1

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

(1R,2R,4S,9S,11R)-2,12,12-trimethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one (PubChem CID 10543511) has the molecular formula C20H25NO2 and a molecular weight of 311.42 g/mol. Its IUPAC name is (1R,2R,4S,9S,11R)-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,9S,11R)-2,12,12-trimethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one
PubChem CID10543511
Molecular FormulaC20H25NO2
Molecular Weight311.42 g/mol
Exact Mass311.19
IUPAC Name(1R,2R,4S,9S,11R)-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)CC[C@@]4(c4ccccc4)O[C@]3(C)[C@@H]1C2
InChIInChI=1S/C20H25NO2/c1-18(2)14-11-15(18)19(3)16(12-14)21-17(22)9-10-20(21,23-19)13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3/t14-,15-,16+,19-,20+/m1/s1
InChIKeyBTMXCHLTORTFCA-WVPQZDDBSA-N
XLogP3.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2R,4S,9S,11R)-2,12,12-trimethyl-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,9S,11R)-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,9S,11R)-2,12,12-trimethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one (CID 10543511) is (1R,2R,4S,9S,11R)-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,9S,11R)-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,9S,11R)-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)CC[C@@]4(c4ccccc4)O[C@]3(C)[C@@H]1C2.
What is the InChIKey of (1R,2R,4S,9S,11R)-2,12,12-trimethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one?
The InChIKey is BTMXCHLTORTFCA-WVPQZDDBSA-N. The full InChI is InChI=1S/C20H25NO2/c1-18(2)14-11-15(18)19(3)16(12-14)21-17(22)9-10-20(21,23-19)13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3/t14-,15-,16+,19-,20+/m1/s1.
What are the key properties of (1R,2R,4S,9S,11R)-2,12,12-trimethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one?
(1R,2R,4S,9S,11R)-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 311.42 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,9S,11R)-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 10543511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).