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

C21H17N3O3 — CID 25055614

IUPAC4-[(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
SMILESCOc1ccc2[nH]c3c(c2c1)CC1COC(=O)N1[C@H]3c1ccc(C#N)cc1
InChIInChI=1S/C21H17N3O3/c1-26-15-6-7-18-16(9-15)17-8-14-11-27-21(25)24(14)20(19(17)23-18)13-4-2-12(10-22)3-5-13/h2-7,9,14,20,23H,8,11H2,1H3/t14?,20-/m0/s1
InChIKeyOJBKNRJCQWJQLL-LGTGAQBVSA-N
MW359.39 g/mol
LogP3.51
Rot. Bonds2

About 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

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 (PubChem CID 25055614) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID25055614
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name4-[(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
SMILESCOc1ccc2[nH]c3c(c2c1)CC1COC(=O)N1[C@H]3c1ccc(C#N)cc1
InChIInChI=1S/C21H17N3O3/c1-26-15-6-7-18-16(9-15)17-8-14-11-27-21(25)24(14)20(19(17)23-18)13-4-2-12(10-22)3-5-13/h2-7,9,14,20,23H,8,11H2,1H3/t14?,20-/m0/s1
InChIKeyOJBKNRJCQWJQLL-LGTGAQBVSA-N
XLogP3.51
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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
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
(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
(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
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
4-bromo-13-ethyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 59767057
6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337812
4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 59767130
4-methoxy-13,15-dimethyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68927551
12-(4-fluorophenyl)-6,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene
CID 145375342
4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
CID 11455253

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2[nH]c3c(c2c1)CC1COC(=O)N1[C@H]3c1ccc(C#N)cc1.
What is the InChIKey of 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?
The InChIKey is OJBKNRJCQWJQLL-LGTGAQBVSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-26-15-6-7-18-16(9-15)17-8-14-11-27-21(25)24(14)20(19(17)23-18)13-4-2-12(10-22)3-5-13/h2-7,9,14,20,23H,8,11H2,1H3/t14?,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 359.39 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25055614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).