(2S,7R)-5,11-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one

C16H18N2O — CID 53306993

IUPAC(2S,7R)-5,11-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one
SMILESCN1CC[C@@H]2c3cccc4c3c(cn4C)C(=O)[C@H]2C1
InChIInChI=1S/C16H18N2O/c1-17-7-6-10-11-4-3-5-14-15(11)13(9-18(14)2)16(19)12(10)8-17/h3-5,9-10,12H,6-8H2,1-2H3/t10-,12+/m1/s1
InChIKeyITSDSOCORDRXBU-PWSUYJOCSA-N
MW254.33 g/mol
LogP2.41
Rot. Bonds

About (2S,7R)-5,11-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one

(2S,7R)-5,11-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one (PubChem CID 53306993) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is (2S,7R)-5,11-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one.

Molecular Properties

Compound Name(2S,7R)-5,11-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one
PubChem CID53306993
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name(2S,7R)-5,11-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one
SMILESCN1CC[C@@H]2c3cccc4c3c(cn4C)C(=O)[C@H]2C1
InChIInChI=1S/C16H18N2O/c1-17-7-6-10-11-4-3-5-14-15(11)13(9-18(14)2)16(19)12(10)8-17/h3-5,9-10,12H,6-8H2,1-2H3/t10-,12+/m1/s1
InChIKeyITSDSOCORDRXBU-PWSUYJOCSA-N
XLogP2.41
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,7R)-5,11-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one?
The IUPAC name of (2S,7R)-5,11-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one (CID 53306993) is (2S,7R)-5,11-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one.
What is the SMILES notation for (2S,7R)-5,11-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one?
The canonical SMILES for (2S,7R)-5,11-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one is CN1CC[C@@H]2c3cccc4c3c(cn4C)C(=O)[C@H]2C1.
What is the InChIKey of (2S,7R)-5,11-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one?
The InChIKey is ITSDSOCORDRXBU-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H18N2O/c1-17-7-6-10-11-4-3-5-14-15(11)13(9-18(14)2)16(19)12(10)8-17/h3-5,9-10,12H,6-8H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of (2S,7R)-5,11-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one?
(2S,7R)-5,11-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one has a molecular weight of 254.33 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-5,11-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one is sourced from PubChem (CID 53306993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).