N-(3-chloro-4-fluorophenyl)-3,4,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,11-tetraene-15-carboxamide

C19H18ClFN6O — CID 155343457

IUPACN-(3-chloro-4-fluorophenyl)-3,4,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,11-tetraene-15-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)N1CCc2nn3c(c2C1)-c1[nH]ncc1CCC3
InChIInChI=1S/C19H18ClFN6O/c20-14-8-12(3-4-15(14)21)23-19(28)26-7-5-16-13(10-26)18-17-11(9-22-24-17)2-1-6-27(18)25-16/h3-4,8-9H,1-2,5-7,10H2,(H,22,24)(H,23,28)
InChIKeyWZNGNRUUKVJARW-UHFFFAOYSA-N
MW400.85 g/mol
LogP3.60
Rot. Bonds1

About N-(3-chloro-4-fluorophenyl)-3,4,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,11-tetraene-15-carboxamide

N-(3-chloro-4-fluorophenyl)-3,4,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,11-tetraene-15-carboxamide (PubChem CID 155343457) has the molecular formula C19H18ClFN6O and a molecular weight of 400.85 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3,4,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,11-tetraene-15-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3,4,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,11-tetraene-15-carboxamide
PubChem CID155343457
Molecular FormulaC19H18ClFN6O
Molecular Weight400.85 g/mol
Exact Mass400.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-3,4,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,11-tetraene-15-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)N1CCc2nn3c(c2C1)-c1[nH]ncc1CCC3
InChIInChI=1S/C19H18ClFN6O/c20-14-8-12(3-4-15(14)21)23-19(28)26-7-5-16-13(10-26)18-17-11(9-22-24-17)2-1-6-27(18)25-16/h3-4,8-9H,1-2,5-7,10H2,(H,22,24)(H,23,28)
InChIKeyWZNGNRUUKVJARW-UHFFFAOYSA-N
XLogP3.60
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3-chloro-4-fluorophenyl)-3,4,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,11-tetraene-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3,4,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,11-tetraene-15-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3,4,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,11-tetraene-15-carboxamide (CID 155343457) is N-(3-chloro-4-fluorophenyl)-3,4,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,11-tetraene-15-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3,4,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,11-tetraene-15-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3,4,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,11-tetraene-15-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)N1CCc2nn3c(c2C1)-c1[nH]ncc1CCC3.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3,4,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,11-tetraene-15-carboxamide?
The InChIKey is WZNGNRUUKVJARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN6O/c20-14-8-12(3-4-15(14)21)23-19(28)26-7-5-16-13(10-26)18-17-11(9-22-24-17)2-1-6-27(18)25-16/h3-4,8-9H,1-2,5-7,10H2,(H,22,24)(H,23,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3,4,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,11-tetraene-15-carboxamide?
N-(3-chloro-4-fluorophenyl)-3,4,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,11-tetraene-15-carboxamide has a molecular weight of 400.85 g/mol, XLogP of 3.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3,4,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,11-tetraene-15-carboxamide is sourced from PubChem (CID 155343457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).