(1S,9R,12R,14S)-1,4,10,10-tetramethyl-11-oxo-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-diene-12-carbonitrile

C22H23N3O2 — CID 164939419

IUPAC(1S,9R,12R,14S)-1,4,10,10-tetramethyl-11-oxo-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-diene-12-carbonitrile
SMILESCn1nc2c(c1-c1ccccc1)CC[C@H]1C(C)(C)C(=O)[C@]3(C#N)O[C@H]3[C@]21C
InChIInChI=1S/C22H23N3O2/c1-20(2)15-11-10-14-16(13-8-6-5-7-9-13)25(4)24-17(14)21(15,3)19-22(12-23,27-19)18(20)26/h5-9,15,19H,10-11H2,1-4H3/t15-,19-,21-,22-/m0/s1
InChIKeyIHJWHVQSVAQGKX-KXYFNNKZSA-N
MW361.45 g/mol
LogP3.18
Rot. Bonds1

About (1S,9R,12R,14S)-1,4,10,10-tetramethyl-11-oxo-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-diene-12-carbonitrile

(1S,9R,12R,14S)-1,4,10,10-tetramethyl-11-oxo-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-diene-12-carbonitrile (PubChem CID 164939419) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (1S,9R,12R,14S)-1,4,10,10-tetramethyl-11-oxo-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-diene-12-carbonitrile.

Molecular Properties

Compound Name(1S,9R,12R,14S)-1,4,10,10-tetramethyl-11-oxo-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-diene-12-carbonitrile
PubChem CID164939419
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(1S,9R,12R,14S)-1,4,10,10-tetramethyl-11-oxo-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-diene-12-carbonitrile
SMILESCn1nc2c(c1-c1ccccc1)CC[C@H]1C(C)(C)C(=O)[C@]3(C#N)O[C@H]3[C@]21C
InChIInChI=1S/C22H23N3O2/c1-20(2)15-11-10-14-16(13-8-6-5-7-9-13)25(4)24-17(14)21(15,3)19-22(12-23,27-19)18(20)26/h5-9,15,19H,10-11H2,1-4H3/t15-,19-,21-,22-/m0/s1
InChIKeyIHJWHVQSVAQGKX-KXYFNNKZSA-N
XLogP3.18
TPSA71.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,9R,12R,14S)-1,4,10,10-tetramethyl-11-oxo-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-diene-12-carbonitrile with MolForge

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Related Compounds

1,4,10,10-tetramethyl-11-oxo-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-diene-12-carbonitrile
CID 76532599
(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;methane;bis(tritiomethane)
CID 159292931
(5aR,9aS)-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 67990399
(1R,10S,13S,15S)-6-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-1,11,11-trimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile
CID 135131719
(5aR,9aS)-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one
CID 164939433
(5aR,9aS)-6,6,9a-trimethyl-7-oxo-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 57387200
2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 76533920
(5aR,9aS)-2,9a-dimethyl-7-oxo-3-phenylspiro[5,5a,8,9-tetrahydro-4H-benzo[g]indazole-6,1'-cyclopentane]-8-carbaldehyde
CID 123249536
2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118291588
(9aS)-2,9a-dimethyl-3-phenyl-4,5-dihydrobenzo[g]indazol-7-one
CID 57385916
(5aR,9aS)-3-(2-benzyltetrazol-5-yl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 57384384
(5aS,6S,9aR)-6-benzyl-2,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;N-methylhydroxylamine;tritiomethane
CID 167602326

Frequently Asked Questions

What is the IUPAC name of (1S,9R,12R,14S)-1,4,10,10-tetramethyl-11-oxo-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-diene-12-carbonitrile?
The IUPAC name of (1S,9R,12R,14S)-1,4,10,10-tetramethyl-11-oxo-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-diene-12-carbonitrile (CID 164939419) is (1S,9R,12R,14S)-1,4,10,10-tetramethyl-11-oxo-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-diene-12-carbonitrile.
What is the SMILES notation for (1S,9R,12R,14S)-1,4,10,10-tetramethyl-11-oxo-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-diene-12-carbonitrile?
The canonical SMILES for (1S,9R,12R,14S)-1,4,10,10-tetramethyl-11-oxo-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-diene-12-carbonitrile is Cn1nc2c(c1-c1ccccc1)CC[C@H]1C(C)(C)C(=O)[C@]3(C#N)O[C@H]3[C@]21C.
What is the InChIKey of (1S,9R,12R,14S)-1,4,10,10-tetramethyl-11-oxo-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-diene-12-carbonitrile?
The InChIKey is IHJWHVQSVAQGKX-KXYFNNKZSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-20(2)15-11-10-14-16(13-8-6-5-7-9-13)25(4)24-17(14)21(15,3)19-22(12-23,27-19)18(20)26/h5-9,15,19H,10-11H2,1-4H3/t15-,19-,21-,22-/m0/s1.
What are the key properties of (1S,9R,12R,14S)-1,4,10,10-tetramethyl-11-oxo-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-diene-12-carbonitrile?
(1S,9R,12R,14S)-1,4,10,10-tetramethyl-11-oxo-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-diene-12-carbonitrile has a molecular weight of 361.45 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,12R,14S)-1,4,10,10-tetramethyl-11-oxo-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-diene-12-carbonitrile is sourced from PubChem (CID 164939419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).