(1R,9R,12S,13S)-8-benzyl-13-hydroxy-13-methyl-8-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2,4,6-trien-16-one

C23H25NO2 — CID 10665348

IUPAC(1R,9R,12S,13S)-8-benzyl-13-hydroxy-13-methyl-8-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2,4,6-trien-16-one
SMILESC[C@]1(O)CC[C@]23C(=O)[C@H]1CC[C@H]2N(Cc1ccccc1)c1ccccc13
InChIInChI=1S/C23H25NO2/c1-22(26)13-14-23-17-9-5-6-10-19(17)24(15-16-7-3-2-4-8-16)20(23)12-11-18(22)21(23)25/h2-10,18,20,26H,11-15H2,1H3/t18-,20-,22+,23-/m1/s1
InChIKeyITGLUFPNMZVBTB-WENLIBGGSA-N
MW347.46 g/mol
LogP3.84
Rot. Bonds2

About (1R,9R,12S,13S)-8-benzyl-13-hydroxy-13-methyl-8-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2,4,6-trien-16-one

(1R,9R,12S,13S)-8-benzyl-13-hydroxy-13-methyl-8-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2,4,6-trien-16-one (PubChem CID 10665348) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (1R,9R,12S,13S)-8-benzyl-13-hydroxy-13-methyl-8-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2,4,6-trien-16-one.

Molecular Properties

Compound Name(1R,9R,12S,13S)-8-benzyl-13-hydroxy-13-methyl-8-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2,4,6-trien-16-one
PubChem CID10665348
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name(1R,9R,12S,13S)-8-benzyl-13-hydroxy-13-methyl-8-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2,4,6-trien-16-one
SMILESC[C@]1(O)CC[C@]23C(=O)[C@H]1CC[C@H]2N(Cc1ccccc1)c1ccccc13
InChIInChI=1S/C23H25NO2/c1-22(26)13-14-23-17-9-5-6-10-19(17)24(15-16-7-3-2-4-8-16)20(23)12-11-18(22)21(23)25/h2-10,18,20,26H,11-15H2,1H3/t18-,20-,22+,23-/m1/s1
InChIKeyITGLUFPNMZVBTB-WENLIBGGSA-N
XLogP3.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,9R,12S,13S)-8-benzyl-13-hydroxy-13-methyl-8-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2,4,6-trien-16-one with MolForge

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

Launch Full Analysis

Related Compounds

(6aR,11bR)-7-benzyl-4-ethyl-3,5,6,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazol-2-one
CID 11024394
(4aS,9aR)-1-benzyl-9-methyl-4a-phenyl-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one
CID 134945963
(3aS,8bS)-4-benzyl-8b-butyl-1,2,3,3a-tetrahydrocyclopenta[b]indole
CID 134947118
(3R,4S,6R)-1-benzyl-4-hydroxy-3,6-dimethylpiperidin-2-one
CID 156527480
1-benzyl-3,3-dimethyl-2-prop-2-enyl-2H-indole
CID 11087073
(1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one
CID 102040133
(3aR,8bR)-3-benzyl-4-methyl-8b-thiophen-3-yl-1,3a-dihydropyrrolo[2,3-b]indol-2-one
CID 102485739
(4aR,9aR)-1-benzyl-4a-hydroxy-4,9a-dihydro-3H-[1]benzofuro[2,3-b]pyridin-2-one
CID 102105421
4-[(2,3,3-trimethyl-2H-indol-1-yl)methyl]benzoic acid
CID 141175126
1-benzyl-3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxyindol-2-one
CID 655041
(1R,9R,12S,19S)-8-benzyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-11,17-dione
CID 102526231
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539

Frequently Asked Questions

What is the IUPAC name of (1R,9R,12S,13S)-8-benzyl-13-hydroxy-13-methyl-8-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2,4,6-trien-16-one?
The IUPAC name of (1R,9R,12S,13S)-8-benzyl-13-hydroxy-13-methyl-8-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2,4,6-trien-16-one (CID 10665348) is (1R,9R,12S,13S)-8-benzyl-13-hydroxy-13-methyl-8-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2,4,6-trien-16-one.
What is the SMILES notation for (1R,9R,12S,13S)-8-benzyl-13-hydroxy-13-methyl-8-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2,4,6-trien-16-one?
The canonical SMILES for (1R,9R,12S,13S)-8-benzyl-13-hydroxy-13-methyl-8-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2,4,6-trien-16-one is C[C@]1(O)CC[C@]23C(=O)[C@H]1CC[C@H]2N(Cc1ccccc1)c1ccccc13.
What is the InChIKey of (1R,9R,12S,13S)-8-benzyl-13-hydroxy-13-methyl-8-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2,4,6-trien-16-one?
The InChIKey is ITGLUFPNMZVBTB-WENLIBGGSA-N. The full InChI is InChI=1S/C23H25NO2/c1-22(26)13-14-23-17-9-5-6-10-19(17)24(15-16-7-3-2-4-8-16)20(23)12-11-18(22)21(23)25/h2-10,18,20,26H,11-15H2,1H3/t18-,20-,22+,23-/m1/s1.
What are the key properties of (1R,9R,12S,13S)-8-benzyl-13-hydroxy-13-methyl-8-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2,4,6-trien-16-one?
(1R,9R,12S,13S)-8-benzyl-13-hydroxy-13-methyl-8-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2,4,6-trien-16-one has a molecular weight of 347.46 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,12S,13S)-8-benzyl-13-hydroxy-13-methyl-8-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2,4,6-trien-16-one is sourced from PubChem (CID 10665348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).