4-amino-6-(4-hydroxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carbonitrile

C22H17N3O3 — CID 11187868

IUPAC4-amino-6-(4-hydroxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)n3c4c(cccc24)CCC3)C1c1ccc(O)cc1
InChIInChI=1S/C22H17N3O3/c23-11-16-17(12-6-8-14(26)9-7-12)18-20(28-21(16)24)15-5-1-3-13-4-2-10-25(19(13)15)22(18)27/h1,3,5-9,17,26H,2,4,10,24H2
InChIKeyQDDIPQOLPFFCDB-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.87
Rot. Bonds1

About 4-amino-6-(4-hydroxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carbonitrile

4-amino-6-(4-hydroxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carbonitrile (PubChem CID 11187868) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 4-amino-6-(4-hydroxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(4-hydroxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carbonitrile
PubChem CID11187868
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name4-amino-6-(4-hydroxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)n3c4c(cccc24)CCC3)C1c1ccc(O)cc1
InChIInChI=1S/C22H17N3O3/c23-11-16-17(12-6-8-14(26)9-7-12)18-20(28-21(16)24)15-5-1-3-13-4-2-10-25(19(13)15)22(18)27/h1,3,5-9,17,26H,2,4,10,24H2
InChIKeyQDDIPQOLPFFCDB-UHFFFAOYSA-N
XLogP2.87
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-amino-6-(4-hydroxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carbonitrile with MolForge

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Related Compounds

(4R)-2-amino-4-(4-hydroxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 28611120
ethyl 4-amino-6-(4-methoxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carboxylate
CID 139217785
6-hydroxy-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),13(17),14-tetraene-4,8-dione
CID 59754434
(4R)-2-amino-4-(4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 28611122
2-amino-4-(4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 14168965
2-amino-6-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920271
2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 4915894
(4S)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 7353433
(4R)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 7353432
(4S)-6-amino-4-(4-hydroxyphenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 7173172
3-bromo-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 54687818
2-amino-4-(4-ethoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920617

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(4-hydroxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carbonitrile?
The IUPAC name of 4-amino-6-(4-hydroxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carbonitrile (CID 11187868) is 4-amino-6-(4-hydroxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carbonitrile.
What is the SMILES notation for 4-amino-6-(4-hydroxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carbonitrile?
The canonical SMILES for 4-amino-6-(4-hydroxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carbonitrile is N#CC1=C(N)Oc2c(c(=O)n3c4c(cccc24)CCC3)C1c1ccc(O)cc1.
What is the InChIKey of 4-amino-6-(4-hydroxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carbonitrile?
The InChIKey is QDDIPQOLPFFCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c23-11-16-17(12-6-8-14(26)9-7-12)18-20(28-21(16)24)15-5-1-3-13-4-2-10-25(19(13)15)22(18)27/h1,3,5-9,17,26H,2,4,10,24H2.
What are the key properties of 4-amino-6-(4-hydroxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carbonitrile?
4-amino-6-(4-hydroxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carbonitrile has a molecular weight of 371.40 g/mol, XLogP of 2.87, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(4-hydroxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carbonitrile is sourced from PubChem (CID 11187868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).