2,4-difluoro-3-(5-methyl-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2,5,7,14-pentaen-8-yl)benzonitrile

C18H13F2N7 — CID 163302578

IUPAC2,4-difluoro-3-(5-methyl-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2,5,7,14-pentaen-8-yl)benzonitrile
SMILESCc1[nH]nc2c1N=C(c1c(F)ccc(C#N)c1F)N1CCCn3ncc-2c31
InChIInChI=1S/C18H13F2N7/c1-9-15-16(25-24-9)11-8-22-27-6-2-5-26(18(11)27)17(23-15)13-12(19)4-3-10(7-21)14(13)20/h3-4,8H,2,5-6H2,1H3,(H,24,25)
InChIKeyQBKFYZVHTOFFQQ-UHFFFAOYSA-N
MW365.35 g/mol
LogP3.03
Rot. Bonds1

About 2,4-difluoro-3-(5-methyl-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2,5,7,14-pentaen-8-yl)benzonitrile

2,4-difluoro-3-(5-methyl-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2,5,7,14-pentaen-8-yl)benzonitrile (PubChem CID 163302578) has the molecular formula C18H13F2N7 and a molecular weight of 365.35 g/mol. Its IUPAC name is 2,4-difluoro-3-(5-methyl-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2,5,7,14-pentaen-8-yl)benzonitrile.

Molecular Properties

Compound Name2,4-difluoro-3-(5-methyl-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2,5,7,14-pentaen-8-yl)benzonitrile
PubChem CID163302578
Molecular FormulaC18H13F2N7
Molecular Weight365.35 g/mol
Exact Mass365.12
IUPAC Name2,4-difluoro-3-(5-methyl-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2,5,7,14-pentaen-8-yl)benzonitrile
SMILESCc1[nH]nc2c1N=C(c1c(F)ccc(C#N)c1F)N1CCCn3ncc-2c31
InChIInChI=1S/C18H13F2N7/c1-9-15-16(25-24-9)11-8-22-27-6-2-5-26(18(11)27)17(23-15)13-12(19)4-3-10(7-21)14(13)20/h3-4,8H,2,5-6H2,1H3,(H,24,25)
InChIKeyQBKFYZVHTOFFQQ-UHFFFAOYSA-N
XLogP3.03
TPSA85.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,4-difluoro-3-(5-methyl-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2,5,7,14-pentaen-8-yl)benzonitrile with MolForge

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Related Compounds

3-[[2-methyl-3-(2-propan-2-ylpyrazol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzonitrile
CID 134807943
3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(2,6-difluorophenyl)ethenyl]-7-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
CID 163302531
8-(2,6-Difluorophenyl)-14-methyl-3,4,7,9,13,15-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene
CID 163302549
3-(4-butan-2-yl-1H-pyrazol-5-yl)-4-[1-(2,6-difluoro-3-methylphenyl)ethenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
CID 163302551
8-(2,6-Difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene
CID 163302567
8-(2,6-Difluorophenyl)spiro[3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene-11,1'-cyclopropane]
CID 163302584
3-(4-butan-2-yl-1H-pyrazol-5-yl)-4-[1-(2,6-difluorophenyl)ethenyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
CID 163302585
Lrrk2-IN-8
CID 163302597
8-(2-Fluorophenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene
CID 163302599
8-(2,6-Difluorophenyl)-12-methyl-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene
CID 163302601
2,4-Difluoro-3-(3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaen-8-yl)benzonitrile
CID 163302604
3-(4-butan-2-yl-1H-pyrazol-5-yl)-4-[1-(2-fluoro-6-methylphenyl)ethenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
CID 163302618

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-(5-methyl-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2,5,7,14-pentaen-8-yl)benzonitrile?
The IUPAC name of 2,4-difluoro-3-(5-methyl-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2,5,7,14-pentaen-8-yl)benzonitrile (CID 163302578) is 2,4-difluoro-3-(5-methyl-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2,5,7,14-pentaen-8-yl)benzonitrile.
What is the SMILES notation for 2,4-difluoro-3-(5-methyl-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2,5,7,14-pentaen-8-yl)benzonitrile?
The canonical SMILES for 2,4-difluoro-3-(5-methyl-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2,5,7,14-pentaen-8-yl)benzonitrile is Cc1[nH]nc2c1N=C(c1c(F)ccc(C#N)c1F)N1CCCn3ncc-2c31.
What is the InChIKey of 2,4-difluoro-3-(5-methyl-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2,5,7,14-pentaen-8-yl)benzonitrile?
The InChIKey is QBKFYZVHTOFFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N7/c1-9-15-16(25-24-9)11-8-22-27-6-2-5-26(18(11)27)17(23-15)13-12(19)4-3-10(7-21)14(13)20/h3-4,8H,2,5-6H2,1H3,(H,24,25).
What are the key properties of 2,4-difluoro-3-(5-methyl-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2,5,7,14-pentaen-8-yl)benzonitrile?
2,4-difluoro-3-(5-methyl-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2,5,7,14-pentaen-8-yl)benzonitrile has a molecular weight of 365.35 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-(5-methyl-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2,5,7,14-pentaen-8-yl)benzonitrile is sourced from PubChem (CID 163302578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).