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

C22H24N2O — CID 53253143

IUPAC(1S,12R)-16-methyl-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene
SMILESCN1[C@@H]2CCC[C@H]1c1c([nH]c3c(OCc4ccccc4)cccc13)C2
InChIInChI=1S/C22H24N2O/c1-24-16-9-5-11-19(24)21-17-10-6-12-20(22(17)23-18(21)13-16)25-14-15-7-3-2-4-8-15/h2-4,6-8,10,12,16,19,23H,5,9,11,13-14H2,1H3/t16-,19+/m1/s1
InChIKeyLFTFWMBEJLCJHC-APWZRJJASA-N
MW332.45 g/mol
LogP4.83
Rot. Bonds3

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

(1S,12R)-16-methyl-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene (PubChem CID 53253143) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is (1S,12R)-16-methyl-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)-16-methyl-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene
PubChem CID53253143
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name(1S,12R)-16-methyl-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene
SMILESCN1[C@@H]2CCC[C@H]1c1c([nH]c3c(OCc4ccccc4)cccc13)C2
InChIInChI=1S/C22H24N2O/c1-24-16-9-5-11-19(24)21-17-10-6-12-20(22(17)23-18(21)13-16)25-14-15-7-3-2-4-8-15/h2-4,6-8,10,12,16,19,23H,5,9,11,13-14H2,1H3/t16-,19+/m1/s1
InChIKeyLFTFWMBEJLCJHC-APWZRJJASA-N
XLogP4.83
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,12R)-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene
CID 53253184
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
ethane;5-(oxiran-2-yl)-8-phenylmethoxy-1H-quinolin-2-one
CID 142244182
2-cyclopropyl-3-phenylmethoxyaniline
CID 171391047
(5S)-1-phenyl-5-(7-phenylmethoxy-1H-indol-3-yl)pyrrolidin-2-one
CID 102198836
N,N-dimethyl-5-phenylmethoxy-2,3,4,9-tetrahydro-1H-carbazol-3-amine
CID 12891865
(S)-cyclobutyl-(2-phenylmethoxyphenyl)methanamine
CID 171233917
N,N-dimethyl-5-phenylmethoxy-2,3,4,9-tetrahydro-1H-carbazol-3-amine;hydrochloride
CID 23470481
1-(1-methylpiperidin-3-yl)-4-phenylmethoxypyrazole-5-carboxylic acid
CID 117232065
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
CID 11040205
1-methyl-4-(2-phenylmethoxyphenyl)piperazine
CID 58996693
1-methyl-3-phenylmethoxy-2-propan-2-yloxybenzene
CID 174337570

Frequently Asked Questions

What is the IUPAC name of (1S,12R)-16-methyl-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)-16-methyl-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene (CID 53253143) is (1S,12R)-16-methyl-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)-16-methyl-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)-16-methyl-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene is CN1[C@@H]2CCC[C@H]1c1c([nH]c3c(OCc4ccccc4)cccc13)C2.
What is the InChIKey of (1S,12R)-16-methyl-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene?
The InChIKey is LFTFWMBEJLCJHC-APWZRJJASA-N. The full InChI is InChI=1S/C22H24N2O/c1-24-16-9-5-11-19(24)21-17-10-6-12-20(22(17)23-18(21)13-16)25-14-15-7-3-2-4-8-15/h2-4,6-8,10,12,16,19,23H,5,9,11,13-14H2,1H3/t16-,19+/m1/s1.
What are the key properties of (1S,12R)-16-methyl-7-phenylmethoxy-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene?
(1S,12R)-16-methyl-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 332.45 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R)-16-methyl-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 53253143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).