(3S,6S,7S)-6-azido-11-methoxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-triene-9,12-dione

C19H18N6O3 — CID 170666555

IUPAC(3S,6S,7S)-6-azido-11-methoxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-triene-9,12-dione
SMILESCOc1c2n(ccc1=O)N1[C@H](c3ccccc3)C=C[C@H](N=[N+]=[N-])[C@H]1N(C)C2=O
InChIInChI=1S/C19H18N6O3/c1-23-18-13(21-22-20)8-9-14(12-6-4-3-5-7-12)25(18)24-11-10-15(26)17(28-2)16(24)19(23)27/h3-11,13-14,18H,1-2H3/t13-,14-,18-/m0/s1
InChIKeyWGCJTQJBWQUCHJ-DEYYWGMASA-N
MW378.39 g/mol
LogP2.20
Rot. Bonds3

About (3S,6S,7S)-6-azido-11-methoxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-triene-9,12-dione

(3S,6S,7S)-6-azido-11-methoxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-triene-9,12-dione (PubChem CID 170666555) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is (3S,6S,7S)-6-azido-11-methoxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-triene-9,12-dione.

Molecular Properties

Compound Name(3S,6S,7S)-6-azido-11-methoxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-triene-9,12-dione
PubChem CID170666555
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Name(3S,6S,7S)-6-azido-11-methoxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-triene-9,12-dione
SMILESCOc1c2n(ccc1=O)N1[C@H](c3ccccc3)C=C[C@H](N=[N+]=[N-])[C@H]1N(C)C2=O
InChIInChI=1S/C19H18N6O3/c1-23-18-13(21-22-20)8-9-14(12-6-4-3-5-7-12)25(18)24-11-10-15(26)17(28-2)16(24)19(23)27/h3-11,13-14,18H,1-2H3/t13-,14-,18-/m0/s1
InChIKeyWGCJTQJBWQUCHJ-DEYYWGMASA-N
XLogP2.20
TPSA103.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-benzhydryl-5-hydroxy-3-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 58067162
5-hydroxy-1-[(3-methylphenyl)-phenylmethyl]-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 67471537
1-benzhydryl-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 67471579
1-[bis(4-methylphenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 67471641
1-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-5-hydroxy-3-isopropyl-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 67471668
5-hydroxy-1-[(2-methylphenyl)-phenylmethyl]-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 67471676
Cap-dependent endonuclease-IN-26
CID 68096717
1-[bis[3-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 87411880
US10202379, Reference Example 190
CID 67471570
US10202379, Reference Example 257
CID 70368688
US10202379, Reference Example 262
CID 88612464
US10202379, Reference Example 649
CID 117969064

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7S)-6-azido-11-methoxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-triene-9,12-dione?
The IUPAC name of (3S,6S,7S)-6-azido-11-methoxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-triene-9,12-dione (CID 170666555) is (3S,6S,7S)-6-azido-11-methoxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-triene-9,12-dione.
What is the SMILES notation for (3S,6S,7S)-6-azido-11-methoxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-triene-9,12-dione?
The canonical SMILES for (3S,6S,7S)-6-azido-11-methoxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-triene-9,12-dione is COc1c2n(ccc1=O)N1[C@H](c3ccccc3)C=C[C@H](N=[N+]=[N-])[C@H]1N(C)C2=O.
What is the InChIKey of (3S,6S,7S)-6-azido-11-methoxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-triene-9,12-dione?
The InChIKey is WGCJTQJBWQUCHJ-DEYYWGMASA-N. The full InChI is InChI=1S/C19H18N6O3/c1-23-18-13(21-22-20)8-9-14(12-6-4-3-5-7-12)25(18)24-11-10-15(26)17(28-2)16(24)19(23)27/h3-11,13-14,18H,1-2H3/t13-,14-,18-/m0/s1.
What are the key properties of (3S,6S,7S)-6-azido-11-methoxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-triene-9,12-dione?
(3S,6S,7S)-6-azido-11-methoxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-triene-9,12-dione has a molecular weight of 378.39 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7S)-6-azido-11-methoxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-triene-9,12-dione is sourced from PubChem (CID 170666555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).