(2S,7S)-4,11-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one

C16H18N2O — CID 53306994

IUPAC(2S,7S)-4,11-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one
SMILESCN1CC[C@@H]2C(=O)c3cn(C)c4cccc(c34)[C@H]2C1
InChIInChI=1S/C16H18N2O/c1-17-7-6-11-12(8-17)10-4-3-5-14-15(10)13(16(11)19)9-18(14)2/h3-5,9,11-12H,6-8H2,1-2H3/t11-,12+/m0/s1
InChIKeyJKAFZWDZTNAGMN-NWDGAFQWSA-N
MW254.33 g/mol
LogP2.41
Rot. Bonds

About (2S,7S)-4,11-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one

(2S,7S)-4,11-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one (PubChem CID 53306994) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is (2S,7S)-4,11-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one.

Molecular Properties

Compound Name(2S,7S)-4,11-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one
PubChem CID53306994
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name(2S,7S)-4,11-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one
SMILESCN1CC[C@@H]2C(=O)c3cn(C)c4cccc(c34)[C@H]2C1
InChIInChI=1S/C16H18N2O/c1-17-7-6-11-12(8-17)10-4-3-5-14-15(10)13(16(11)19)9-18(14)2/h3-5,9,11-12H,6-8H2,1-2H3/t11-,12+/m0/s1
InChIKeyJKAFZWDZTNAGMN-NWDGAFQWSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (2S,7S)-4,11-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one with MolForge

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Related Compounds

(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
(2R,7S)-4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
CID 86736419
(6aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline
CID 67108392
(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
CID 56843495
2,7-dimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one
CID 18361946
(Z)-but-2-enedioic acid;(2R,7S)-4-methyl-14-oxa-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
CID 86736416
(4aS,10bS)-7-methoxy-2-methyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one
CID 56990672
2-(3-fluoro-1-methylpiperidin-4-yl)phenol
CID 83855916
3-(2,3-difluorophenyl)-1-methylpyrrolidine
CID 67174874
(4aR,10bR)-2,10-dimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one
CID 131859515
6-fluoro-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
CID 83820061
8-bromo-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole
CID 83825912

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-4,11-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one?
The IUPAC name of (2S,7S)-4,11-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one (CID 53306994) is (2S,7S)-4,11-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one.
What is the SMILES notation for (2S,7S)-4,11-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one?
The canonical SMILES for (2S,7S)-4,11-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one is CN1CC[C@@H]2C(=O)c3cn(C)c4cccc(c34)[C@H]2C1.
What is the InChIKey of (2S,7S)-4,11-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one?
The InChIKey is JKAFZWDZTNAGMN-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H18N2O/c1-17-7-6-11-12(8-17)10-4-3-5-14-15(10)13(16(11)19)9-18(14)2/h3-5,9,11-12H,6-8H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (2S,7S)-4,11-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one?
(2S,7S)-4,11-dimethyl-4,11-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,7S)-4,11-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-8-one is sourced from PubChem (CID 53306994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).