16-(benzotriazole-1-carbonyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C28H21N5O4 — CID 5162854

IUPAC16-(benzotriazole-1-carbonyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCOc1ccc(N2C(=O)C3C(C2=O)C(C(=O)n2nnc4ccccc42)N2c4ccccc4C=CC32)cc1
InChIInChI=1S/C28H21N5O4/c1-37-18-13-11-17(12-14-18)31-26(34)23-22-15-10-16-6-2-4-8-20(16)32(22)25(24(23)27(31)35)28(36)33-21-9-5-3-7-19(21)29-30-33/h2-15,22-25H,1H3
InChIKeyUDPHJNHLIVIVLF-UHFFFAOYSA-N
MW491.51 g/mol
LogP3.17
Rot. Bonds3

About 16-(benzotriazole-1-carbonyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

16-(benzotriazole-1-carbonyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 5162854) has the molecular formula C28H21N5O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is 16-(benzotriazole-1-carbonyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

Compound Name16-(benzotriazole-1-carbonyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
PubChem CID5162854
Molecular FormulaC28H21N5O4
Molecular Weight491.51 g/mol
Exact Mass491.16
IUPAC Name16-(benzotriazole-1-carbonyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCOc1ccc(N2C(=O)C3C(C2=O)C(C(=O)n2nnc4ccccc42)N2c4ccccc4C=CC32)cc1
InChIInChI=1S/C28H21N5O4/c1-37-18-13-11-17(12-14-18)31-26(34)23-22-15-10-16-6-2-4-8-20(16)32(22)25(24(23)27(31)35)28(36)33-21-9-5-3-7-19(21)29-30-33/h2-15,22-25H,1H3
InChIKeyUDPHJNHLIVIVLF-UHFFFAOYSA-N
XLogP3.17
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 16-(benzotriazole-1-carbonyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione with MolForge

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Related Compounds

(10S,11S,15S,16S)-16-(benzotriazole-1-carbonyl)-13-(2-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 40937834
(10S,11R,15S,16R)-16-acetyl-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 7394410
16-(benzotriazole-1-carbonyl)-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3825248
16-(4-methoxybenzoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3272272
16-(2,2-dimethylpropanoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3800679
[(1S,2R,3S,3aS)-2-(4-methoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(benzotriazol-1-yl)methanone
CID 40894014
(10S,11R,15S,16S)-16-(3,4-dimethoxybenzoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124818436
16-(4-chlorobenzoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3824072
13-(4-bromophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3743302
benzhydryl (10R,11R,15R,16S)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
CID 6564675
benzhydryl (10R,11R,15S,16R)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
CID 98714708
N-(4-chlorophenyl)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
CID 3740707

Frequently Asked Questions

What is the IUPAC name of 16-(benzotriazole-1-carbonyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The IUPAC name of 16-(benzotriazole-1-carbonyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 5162854) is 16-(benzotriazole-1-carbonyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.
What is the SMILES notation for 16-(benzotriazole-1-carbonyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The canonical SMILES for 16-(benzotriazole-1-carbonyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is COc1ccc(N2C(=O)C3C(C2=O)C(C(=O)n2nnc4ccccc42)N2c4ccccc4C=CC32)cc1.
What is the InChIKey of 16-(benzotriazole-1-carbonyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The InChIKey is UDPHJNHLIVIVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O4/c1-37-18-13-11-17(12-14-18)31-26(34)23-22-15-10-16-6-2-4-8-20(16)32(22)25(24(23)27(31)35)28(36)33-21-9-5-3-7-19(21)29-30-33/h2-15,22-25H,1H3.
What are the key properties of 16-(benzotriazole-1-carbonyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
16-(benzotriazole-1-carbonyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 491.51 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(benzotriazole-1-carbonyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 5162854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).