4-amino-5-(3-ethylphenyl)-6,8-dioxo-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,11,13,15,17-heptaene-3-carbonitrile

C25H17N3O3 — CID 57379330

IUPAC4-amino-5-(3-ethylphenyl)-6,8-dioxo-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,11,13,15,17-heptaene-3-carbonitrile
SMILESCCc1cccc(-n2c(N)c(C#N)c3c(c(=O)oc4ccc5ccccc5c43)c2=O)c1
InChIInChI=1S/C25H17N3O3/c1-2-14-6-5-8-16(12-14)28-23(27)18(13-26)21-20-17-9-4-3-7-15(17)10-11-19(20)31-25(30)22(21)24(28)29/h3-12H,2,27H2,1H3
InChIKeySMBACTKRCMCWOA-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.27
Rot. Bonds2

About 4-amino-5-(3-ethylphenyl)-6,8-dioxo-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,11,13,15,17-heptaene-3-carbonitrile

4-amino-5-(3-ethylphenyl)-6,8-dioxo-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,11,13,15,17-heptaene-3-carbonitrile (PubChem CID 57379330) has the molecular formula C25H17N3O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-amino-5-(3-ethylphenyl)-6,8-dioxo-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,11,13,15,17-heptaene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(3-ethylphenyl)-6,8-dioxo-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,11,13,15,17-heptaene-3-carbonitrile
PubChem CID57379330
Molecular FormulaC25H17N3O3
Molecular Weight407.43 g/mol
Exact Mass407.13
IUPAC Name4-amino-5-(3-ethylphenyl)-6,8-dioxo-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,11,13,15,17-heptaene-3-carbonitrile
SMILESCCc1cccc(-n2c(N)c(C#N)c3c(c(=O)oc4ccc5ccccc5c43)c2=O)c1
InChIInChI=1S/C25H17N3O3/c1-2-14-6-5-8-16(12-14)28-23(27)18(13-26)21-20-17-9-4-3-7-15(17)10-11-19(20)31-25(30)22(21)24(28)29/h3-12H,2,27H2,1H3
InChIKeySMBACTKRCMCWOA-UHFFFAOYSA-N
XLogP4.27
TPSA102.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(3-ethylphenyl)-6,8-dioxo-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,11,13,15,17-heptaene-3-carbonitrile?
The IUPAC name of 4-amino-5-(3-ethylphenyl)-6,8-dioxo-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,11,13,15,17-heptaene-3-carbonitrile (CID 57379330) is 4-amino-5-(3-ethylphenyl)-6,8-dioxo-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,11,13,15,17-heptaene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-(3-ethylphenyl)-6,8-dioxo-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,11,13,15,17-heptaene-3-carbonitrile?
The canonical SMILES for 4-amino-5-(3-ethylphenyl)-6,8-dioxo-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,11,13,15,17-heptaene-3-carbonitrile is CCc1cccc(-n2c(N)c(C#N)c3c(c(=O)oc4ccc5ccccc5c43)c2=O)c1.
What is the InChIKey of 4-amino-5-(3-ethylphenyl)-6,8-dioxo-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,11,13,15,17-heptaene-3-carbonitrile?
The InChIKey is SMBACTKRCMCWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O3/c1-2-14-6-5-8-16(12-14)28-23(27)18(13-26)21-20-17-9-4-3-7-15(17)10-11-19(20)31-25(30)22(21)24(28)29/h3-12H,2,27H2,1H3.
What are the key properties of 4-amino-5-(3-ethylphenyl)-6,8-dioxo-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,11,13,15,17-heptaene-3-carbonitrile?
4-amino-5-(3-ethylphenyl)-6,8-dioxo-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,11,13,15,17-heptaene-3-carbonitrile has a molecular weight of 407.43 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(3-ethylphenyl)-6,8-dioxo-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,11,13,15,17-heptaene-3-carbonitrile is sourced from PubChem (CID 57379330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).