4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzonitrile

C20H15N3O2 — CID 25055616

IUPAC4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2c3[nH]c4ccccc4c3CC3COC(=O)N32)cc1
InChIInChI=1S/C20H15N3O2/c21-10-12-5-7-13(8-6-12)19-18-16(9-14-11-25-20(24)23(14)19)15-3-1-2-4-17(15)22-18/h1-8,14,19,22H,9,11H2/t14?,19-/m1/s1
InChIKeyBQEOTTHJYVPHMZ-JANGERMGSA-N
MW329.36 g/mol
LogP3.51
Rot. Bonds1

About 4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzonitrile

4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzonitrile (PubChem CID 25055616) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzonitrile.

Molecular Properties

Compound Name4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzonitrile
PubChem CID25055616
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2c3[nH]c4ccccc4c3CC3COC(=O)N32)cc1
InChIInChI=1S/C20H15N3O2/c21-10-12-5-7-13(8-6-12)19-18-16(9-14-11-25-20(24)23(14)19)15-3-1-2-4-17(15)22-18/h1-8,14,19,22H,9,11H2/t14?,19-/m1/s1
InChIKeyBQEOTTHJYVPHMZ-JANGERMGSA-N
XLogP3.51
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzonitrile with MolForge

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Related Compounds

(10R)-10-phenyl-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one
CID 25055883
4-[(10S)-4-methoxy-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-10-yl]benzonitrile
CID 25055614
10-pyridin-2-yl-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one
CID 25055350
(10S)-10-(3,4-dimethoxyphenyl)-4-methoxy-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one
CID 25055353
(15S)-4-fluoro-10-(4-hydroxy-3,5-dimethoxyphenyl)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one
CID 6712206
4-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)benzonitrile
CID 25217360
13-benzyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one
CID 71070464
13-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 14661547
13-cyclopropyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 23500624
4-methoxy-10-methyl-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one
CID 25056414
(10R,15S)-10-(4-fluorophenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 6962276
(10S,15S)-10-(4-fluorophenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 6962277

Frequently Asked Questions

What is the IUPAC name of 4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzonitrile?
The IUPAC name of 4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzonitrile (CID 25055616) is 4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzonitrile.
What is the SMILES notation for 4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzonitrile?
The canonical SMILES for 4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzonitrile is N#Cc1ccc([C@@H]2c3[nH]c4ccccc4c3CC3COC(=O)N32)cc1.
What is the InChIKey of 4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzonitrile?
The InChIKey is BQEOTTHJYVPHMZ-JANGERMGSA-N. The full InChI is InChI=1S/C20H15N3O2/c21-10-12-5-7-13(8-6-12)19-18-16(9-14-11-25-20(24)23(14)19)15-3-1-2-4-17(15)22-18/h1-8,14,19,22H,9,11H2/t14?,19-/m1/s1.
What are the key properties of 4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzonitrile?
4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzonitrile has a molecular weight of 329.36 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzonitrile is sourced from PubChem (CID 25055616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).