3-(4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-ylamino)benzonitrile

C16H10N6O2 — CID 82563756

IUPAC3-(4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-ylamino)benzonitrile
SMILESN#Cc1cccc(Nc2nc3nc4cc5c(cc4n3[nH]2)OCO5)c1
InChIInChI=1S/C16H10N6O2/c17-7-9-2-1-3-10(4-9)18-15-20-16-19-11-5-13-14(24-8-23-13)6-12(11)22(16)21-15/h1-6H,8H2,(H2,18,19,20,21)
InChIKeyKVEPCXQSACYUOP-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.55
Rot. Bonds2

About 3-(4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-ylamino)benzonitrile

3-(4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-ylamino)benzonitrile (PubChem CID 82563756) has the molecular formula C16H10N6O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 3-(4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-ylamino)benzonitrile.

Molecular Properties

Compound Name3-(4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-ylamino)benzonitrile
PubChem CID82563756
Molecular FormulaC16H10N6O2
Molecular Weight318.30 g/mol
Exact Mass318.09
IUPAC Name3-(4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-ylamino)benzonitrile
SMILESN#Cc1cccc(Nc2nc3nc4cc5c(cc4n3[nH]2)OCO5)c1
InChIInChI=1S/C16H10N6O2/c17-7-9-2-1-3-10(4-9)18-15-20-16-19-11-5-13-14(24-8-23-13)6-12(11)22(16)21-15/h1-6H,8H2,(H2,18,19,20,21)
InChIKeyKVEPCXQSACYUOP-UHFFFAOYSA-N
XLogP2.55
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-ylamino)benzonitrile with MolForge

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Related Compounds

N-[3-(4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-ylamino)phenyl]acetamide
CID 82563778
3-[(6,7-dimethoxy-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-yl)amino]benzonitrile
CID 82563886
N-(3-methoxyphenyl)-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine
CID 82563823
N-(2-fluorophenyl)-4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-amine
CID 82563753
N-benzyl-4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-amine
CID 82563801
N-(3-chloro-4-fluorophenyl)-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine
CID 82563839
N-(3-cyanophenyl)-2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)acetamide
CID 39158170
N-[4-[(6-cyano-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-yl)amino]phenyl]acetamide
CID 82564153
N-cyclopropyl-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine
CID 82563863
N-(1,3-benzodioxol-5-ylmethyl)-4-(3-cyanoanilino)pyridine-2-carboxamide
CID 109212408
N-(3-bromophenyl)-6-chloro-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
CID 82563731
3-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932000

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-ylamino)benzonitrile?
The IUPAC name of 3-(4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-ylamino)benzonitrile (CID 82563756) is 3-(4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-ylamino)benzonitrile.
What is the SMILES notation for 3-(4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-ylamino)benzonitrile?
The canonical SMILES for 3-(4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-ylamino)benzonitrile is N#Cc1cccc(Nc2nc3nc4cc5c(cc4n3[nH]2)OCO5)c1.
What is the InChIKey of 3-(4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-ylamino)benzonitrile?
The InChIKey is KVEPCXQSACYUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N6O2/c17-7-9-2-1-3-10(4-9)18-15-20-16-19-11-5-13-14(24-8-23-13)6-12(11)22(16)21-15/h1-6H,8H2,(H2,18,19,20,21).
What are the key properties of 3-(4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-ylamino)benzonitrile?
3-(4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-ylamino)benzonitrile has a molecular weight of 318.30 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-ylamino)benzonitrile is sourced from PubChem (CID 82563756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).