3-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)propanenitrile

C19H18ClN3 — CID 53491545

IUPAC3-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)propanenitrile
SMILESN#CCCC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2
InChIInChI=1S/C19H18ClN3/c20-14-3-4-15-16(10-14)23-17-9-12-6-11(2-1-5-21)7-13(8-12)18(17)19(15)22/h3-4,6,10,12-13H,1-2,7-9H2,(H2,22,23)
InChIKeyMQQNRQYFOSDSIQ-UHFFFAOYSA-N
MW323.83 g/mol
LogP4.75
Rot. Bonds2

About 3-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)propanenitrile

3-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)propanenitrile (PubChem CID 53491545) has the molecular formula C19H18ClN3 and a molecular weight of 323.83 g/mol. Its IUPAC name is 3-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)propanenitrile
PubChem CID53491545
Molecular FormulaC19H18ClN3
Molecular Weight323.83 g/mol
Exact Mass323.12
IUPAC Name3-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)propanenitrile
SMILESN#CCCC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2
InChIInChI=1S/C19H18ClN3/c20-14-3-4-15-16(10-14)23-17-9-12-6-11(2-1-5-21)7-13(8-12)18(17)19(15)22/h3-4,6,10,12-13H,1-2,7-9H2,(H2,22,23)
InChIKeyMQQNRQYFOSDSIQ-UHFFFAOYSA-N
XLogP4.75
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.83
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)propanenitrile?
The IUPAC name of 3-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)propanenitrile (CID 53491545) is 3-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)propanenitrile.
What is the SMILES notation for 3-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)propanenitrile?
The canonical SMILES for 3-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)propanenitrile is N#CCCC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2.
What is the InChIKey of 3-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)propanenitrile?
The InChIKey is MQQNRQYFOSDSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3/c20-14-3-4-15-16(10-14)23-17-9-12-6-11(2-1-5-21)7-13(8-12)18(17)19(15)22/h3-4,6,10,12-13H,1-2,7-9H2,(H2,22,23).
What are the key properties of 3-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)propanenitrile?
3-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)propanenitrile has a molecular weight of 323.83 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)propanenitrile is sourced from PubChem (CID 53491545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).