N-(4-chloro-3-cyanophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

C18H14ClFN4O — CID 168862443

IUPACN-(4-chloro-3-cyanophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESN#Cc1cc(NC(=O)N2C3CCC2c2ccnc(F)c2C3)ccc1Cl
InChIInChI=1S/C18H14ClFN4O/c19-15-3-1-11(7-10(15)9-21)23-18(25)24-12-2-4-16(24)13-5-6-22-17(20)14(13)8-12/h1,3,5-7,12,16H,2,4,8H2,(H,23,25)
InChIKeyDZJKBIFLRCUTDU-UHFFFAOYSA-N
MW356.79 g/mol
LogP4.04
Rot. Bonds1

About N-(4-chloro-3-cyanophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

N-(4-chloro-3-cyanophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (PubChem CID 168862443) has the molecular formula C18H14ClFN4O and a molecular weight of 356.79 g/mol. Its IUPAC name is N-(4-chloro-3-cyanophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-cyanophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
PubChem CID168862443
Molecular FormulaC18H14ClFN4O
Molecular Weight356.79 g/mol
Exact Mass356.08
IUPAC NameN-(4-chloro-3-cyanophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESN#Cc1cc(NC(=O)N2C3CCC2c2ccnc(F)c2C3)ccc1Cl
InChIInChI=1S/C18H14ClFN4O/c19-15-3-1-11(7-10(15)9-21)23-18(25)24-12-2-4-16(24)13-5-6-22-17(20)14(13)8-12/h1,3,5-7,12,16H,2,4,8H2,(H,23,25)
InChIKeyDZJKBIFLRCUTDU-UHFFFAOYSA-N
XLogP4.04
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-cyanophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The IUPAC name of N-(4-chloro-3-cyanophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (CID 168862443) is N-(4-chloro-3-cyanophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.
What is the SMILES notation for N-(4-chloro-3-cyanophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The canonical SMILES for N-(4-chloro-3-cyanophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is N#Cc1cc(NC(=O)N2C3CCC2c2ccnc(F)c2C3)ccc1Cl.
What is the InChIKey of N-(4-chloro-3-cyanophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The InChIKey is DZJKBIFLRCUTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O/c19-15-3-1-11(7-10(15)9-21)23-18(25)24-12-2-4-16(24)13-5-6-22-17(20)14(13)8-12/h1,3,5-7,12,16H,2,4,8H2,(H,23,25).
What are the key properties of N-(4-chloro-3-cyanophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
N-(4-chloro-3-cyanophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide has a molecular weight of 356.79 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-cyanophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is sourced from PubChem (CID 168862443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).