N-(3-chloro-4-fluorophenyl)-5-methyl-3,4,6,10,11,15-hexazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,4,11-tetraene-15-carboxamide

C19H19ClFN7O — CID 155343549

IUPACN-(3-chloro-4-fluorophenyl)-5-methyl-3,4,6,10,11,15-hexazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,4,11-tetraene-15-carboxamide
SMILESCc1nnc2n1CCCn1nc3c(c1-2)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIInChI=1S/C19H19ClFN7O/c1-11-23-24-18-17-13-10-26(19(29)22-12-3-4-15(21)14(20)9-12)8-5-16(13)25-28(17)7-2-6-27(11)18/h3-4,9H,2,5-8,10H2,1H3,(H,22,29)
InChIKeyQJSHWANHYAUIAE-UHFFFAOYSA-N
MW415.86 g/mol
LogP3.24
Rot. Bonds1

About N-(3-chloro-4-fluorophenyl)-5-methyl-3,4,6,10,11,15-hexazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,4,11-tetraene-15-carboxamide

N-(3-chloro-4-fluorophenyl)-5-methyl-3,4,6,10,11,15-hexazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,4,11-tetraene-15-carboxamide (PubChem CID 155343549) has the molecular formula C19H19ClFN7O and a molecular weight of 415.86 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-methyl-3,4,6,10,11,15-hexazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,4,11-tetraene-15-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-5-methyl-3,4,6,10,11,15-hexazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,4,11-tetraene-15-carboxamide
PubChem CID155343549
Molecular FormulaC19H19ClFN7O
Molecular Weight415.86 g/mol
Exact Mass415.13
IUPAC NameN-(3-chloro-4-fluorophenyl)-5-methyl-3,4,6,10,11,15-hexazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,4,11-tetraene-15-carboxamide
SMILESCc1nnc2n1CCCn1nc3c(c1-2)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIInChI=1S/C19H19ClFN7O/c1-11-23-24-18-17-13-10-26(19(29)22-12-3-4-15(21)14(20)9-12)8-5-16(13)25-28(17)7-2-6-27(11)18/h3-4,9H,2,5-8,10H2,1H3,(H,22,29)
InChIKeyQJSHWANHYAUIAE-UHFFFAOYSA-N
XLogP3.24
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-chloro-4-fluorophenyl)-5-methyl-3,4,6,10,11,15-hexazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,4,11-tetraene-15-carboxamide with MolForge

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-12-N,12-N-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,12-dicarboxamide
CID 145434882
N-(3-chloro-4-fluorophenyl)-11,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146670656
methyl 4-[(3-chloro-4-fluorophenyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate
CID 145435046
12-[(3-chloro-4-fluorophenyl)carbamoyl]-4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5-carboxylic acid
CID 145434948
N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-11-piperidin-1-yl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435090
N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435069
N-(3-chloro-4-fluorophenyl)-11-(3,3-difluoro-1-hydroxypropyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434861
4-N-(3-chloro-4-fluorophenyl)-11-N,11-N,13-trimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxamide
CID 145434818
N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-11-[(2-oxopyrrolidin-1-yl)methyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434801
N-(3-chloro-4-fluorophenyl)-11-(1-hydroxybutyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434936
N-(3-cyano-4-fluorophenyl)-3,4,11,12,16-pentazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxamide
CID 155343303
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-methyl-3,4,6,10,11,15-hexazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,4,11-tetraene-15-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-methyl-3,4,6,10,11,15-hexazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,4,11-tetraene-15-carboxamide (CID 155343549) is N-(3-chloro-4-fluorophenyl)-5-methyl-3,4,6,10,11,15-hexazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,4,11-tetraene-15-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-methyl-3,4,6,10,11,15-hexazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,4,11-tetraene-15-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-methyl-3,4,6,10,11,15-hexazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,4,11-tetraene-15-carboxamide is Cc1nnc2n1CCCn1nc3c(c1-2)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-methyl-3,4,6,10,11,15-hexazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,4,11-tetraene-15-carboxamide?
The InChIKey is QJSHWANHYAUIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN7O/c1-11-23-24-18-17-13-10-26(19(29)22-12-3-4-15(21)14(20)9-12)8-5-16(13)25-28(17)7-2-6-27(11)18/h3-4,9H,2,5-8,10H2,1H3,(H,22,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-5-methyl-3,4,6,10,11,15-hexazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,4,11-tetraene-15-carboxamide?
N-(3-chloro-4-fluorophenyl)-5-methyl-3,4,6,10,11,15-hexazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,4,11-tetraene-15-carboxamide has a molecular weight of 415.86 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-5-methyl-3,4,6,10,11,15-hexazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,4,11-tetraene-15-carboxamide is sourced from PubChem (CID 155343549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).