17-(2H-benzotriazol-5-yl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C25H18N4O3 — CID 85314524

IUPAC17-(2H-benzotriazol-5-yl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4ccccc4C(CO)(c4ccccc43)C2C(=O)N1c1ccc2n[nH]nc2c1
InChIInChI=1S/C25H18N4O3/c30-12-25-16-7-3-1-5-14(16)20(15-6-2-4-8-17(15)25)21-22(25)24(32)29(23(21)31)13-9-10-18-19(11-13)27-28-26-18/h1-11,20-22,30H,12H2,(H,26,27,28)
InChIKeyLYTNRGSQCWYSPQ-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.50
Rot. Bonds2

About 17-(2H-benzotriazol-5-yl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

17-(2H-benzotriazol-5-yl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 85314524) has the molecular formula C25H18N4O3 and a molecular weight of 422.44 g/mol. Its IUPAC name is 17-(2H-benzotriazol-5-yl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name17-(2H-benzotriazol-5-yl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID85314524
Molecular FormulaC25H18N4O3
Molecular Weight422.44 g/mol
Exact Mass422.14
IUPAC Name17-(2H-benzotriazol-5-yl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4ccccc4C(CO)(c4ccccc43)C2C(=O)N1c1ccc2n[nH]nc2c1
InChIInChI=1S/C25H18N4O3/c30-12-25-16-7-3-1-5-14(16)20(15-6-2-4-8-17(15)25)21-22(25)24(32)29(23(21)31)13-9-10-18-19(11-13)27-28-26-18/h1-11,20-22,30H,12H2,(H,26,27,28)
InChIKeyLYTNRGSQCWYSPQ-UHFFFAOYSA-N
XLogP2.50
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17-(2H-benzotriazol-5-yl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

(15R,19R)-17-(4-bromophenyl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1355303
(15R,19S)-1-(hydroxymethyl)-17-(4-iodophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1251001
(15R,19R)-1-(hydroxymethyl)-17-(4-iodophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1250999
1-(hydroxymethyl)-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 5182529
2-chloro-5-[(15S,19R)-1-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid
CID 1276061
(15R,19S)-1-(hydroxymethyl)-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1354881
(15S,19R)-1-(hydroxymethyl)-17-(2-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7375174
17-(3-bromo-4-methylphenyl)-1-ethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2871013
17-ethyl-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 14912119
(1S,2R,6S,7R)-4-(2H-benzotriazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 68544985
methyl 2-chloro-5-[(15R,19R)-1-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 41299714
1-ethyl-17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 71675725

Frequently Asked Questions

What is the IUPAC name of 17-(2H-benzotriazol-5-yl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 17-(2H-benzotriazol-5-yl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 85314524) is 17-(2H-benzotriazol-5-yl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 17-(2H-benzotriazol-5-yl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 17-(2H-benzotriazol-5-yl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1C2C3c4ccccc4C(CO)(c4ccccc43)C2C(=O)N1c1ccc2n[nH]nc2c1.
What is the InChIKey of 17-(2H-benzotriazol-5-yl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is LYTNRGSQCWYSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O3/c30-12-25-16-7-3-1-5-14(16)20(15-6-2-4-8-17(15)25)21-22(25)24(32)29(23(21)31)13-9-10-18-19(11-13)27-28-26-18/h1-11,20-22,30H,12H2,(H,26,27,28).
What are the key properties of 17-(2H-benzotriazol-5-yl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-(2H-benzotriazol-5-yl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 422.44 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2H-benzotriazol-5-yl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 85314524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).