(1S,12R)-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene

C21H22N2O — CID 53253184

IUPAC(1S,12R)-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene
SMILESc1ccc(COc2cccc3c4c([nH]c23)C[C@H]2CCC[C@@H]4N2)cc1
InChIInChI=1S/C21H22N2O/c1-2-6-14(7-3-1)13-24-19-11-5-9-16-20-17-10-4-8-15(22-17)12-18(20)23-21(16)19/h1-3,5-7,9,11,15,17,22-23H,4,8,10,12-13H2/t15-,17+/m1/s1
InChIKeyYYENZXGMHPZKHE-WBVHZDCISA-N
MW318.42 g/mol
LogP4.49
Rot. Bonds3

About (1S,12R)-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene

(1S,12R)-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene (PubChem CID 53253184) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is (1S,12R)-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name(1S,12R)-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene
PubChem CID53253184
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name(1S,12R)-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene
SMILESc1ccc(COc2cccc3c4c([nH]c23)C[C@H]2CCC[C@@H]4N2)cc1
InChIInChI=1S/C21H22N2O/c1-2-6-14(7-3-1)13-24-19-11-5-9-16-20-17-10-4-8-15(22-17)12-18(20)23-21(16)19/h1-3,5-7,9,11,15,17,22-23H,4,8,10,12-13H2/t15-,17+/m1/s1
InChIKeyYYENZXGMHPZKHE-WBVHZDCISA-N
XLogP4.49
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (1S,12R)-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene 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

(1S,12R)-16-methyl-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene
CID 53253143
2-(2-phenylmethoxyphenyl)azetidine
CID 130043680
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
CID 11040205
ethane;5-(oxiran-2-yl)-8-phenylmethoxy-1H-quinolin-2-one
CID 142244182
13-methyl-5,21-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
CID 11734329
2-cyclopropyl-3-phenylmethoxyaniline
CID 171391047
3-iodo-7-phenylmethoxy-2H-indazole
CID 46835458
2-phenylmethoxy-6-(piperidin-4-ylmethyl)phenol
CID 117479063
(S)-cyclobutyl-(2-phenylmethoxyphenyl)methanamine
CID 171233917
3,6-bis(phenylmethoxy)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde
CID 126648320
1,2-bis(phenylmethoxy)naphthalene
CID 67710722
(2R)-2-(4-phenylmethoxyphenyl)pyrrolidine;hydrochloride
CID 171196054

Frequently Asked Questions

What is the IUPAC name of (1S,12R)-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of (1S,12R)-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene (CID 53253184) is (1S,12R)-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for (1S,12R)-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for (1S,12R)-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene is c1ccc(COc2cccc3c4c([nH]c23)C[C@H]2CCC[C@@H]4N2)cc1.
What is the InChIKey of (1S,12R)-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene?
The InChIKey is YYENZXGMHPZKHE-WBVHZDCISA-N. The full InChI is InChI=1S/C21H22N2O/c1-2-6-14(7-3-1)13-24-19-11-5-9-16-20-17-10-4-8-15(22-17)12-18(20)23-21(16)19/h1-3,5-7,9,11,15,17,22-23H,4,8,10,12-13H2/t15-,17+/m1/s1.
What are the key properties of (1S,12R)-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene?
(1S,12R)-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene has a molecular weight of 318.42 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R)-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 53253184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).