4-[3-[(2-chlorophenoxy)methyl]phenyl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

C25H16ClF2N5OS — CID 19616076

IUPAC4-[3-[(2-chlorophenoxy)methyl]phenyl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCc1cc(C(F)F)nc2sc3c(ncn4nc(-c5cccc(COc6ccccc6Cl)c5)nc34)c12
InChIInChI=1S/C25H16ClF2N5OS/c1-13-9-17(22(27)28)30-25-19(13)20-21(35-25)24-31-23(32-33(24)12-29-20)15-6-4-5-14(10-15)11-34-18-8-3-2-7-16(18)26/h2-10,12,22H,11H2,1H3
InChIKeyHRCUHQKTKQNZBH-UHFFFAOYSA-N
MW507.95 g/mol
LogP7.03
Rot. Bonds5

About 4-[3-[(2-chlorophenoxy)methyl]phenyl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

4-[3-[(2-chlorophenoxy)methyl]phenyl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (PubChem CID 19616076) has the molecular formula C25H16ClF2N5OS and a molecular weight of 507.95 g/mol. Its IUPAC name is 4-[3-[(2-chlorophenoxy)methyl]phenyl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.

Molecular Properties

Compound Name4-[3-[(2-chlorophenoxy)methyl]phenyl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
PubChem CID19616076
Molecular FormulaC25H16ClF2N5OS
Molecular Weight507.95 g/mol
Exact Mass507.07
IUPAC Name4-[3-[(2-chlorophenoxy)methyl]phenyl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCc1cc(C(F)F)nc2sc3c(ncn4nc(-c5cccc(COc6ccccc6Cl)c5)nc34)c12
InChIInChI=1S/C25H16ClF2N5OS/c1-13-9-17(22(27)28)30-25-19(13)20-21(35-25)24-31-23(32-33(24)12-29-20)15-6-4-5-14(10-15)11-34-18-8-3-2-7-16(18)26/h2-10,12,22H,11H2,1H3
InChIKeyHRCUHQKTKQNZBH-UHFFFAOYSA-N
XLogP7.03
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.95
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[3-[(2-chlorophenoxy)methyl]phenyl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene with MolForge

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Related Compounds

13-(difluoromethyl)-4-[4-[(2-methoxyphenoxy)methyl]phenyl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19590173
4-[3-[(2,5-dimethylphenoxy)methyl]phenyl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19499919
13-(difluoromethyl)-11-methyl-4-[(4-phenylphenoxy)methyl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19589802
13-(difluoromethyl)-11-methyl-4-(5-methyl-1H-pyrazol-3-yl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19589968
13-(difluoromethyl)-4-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19589871
4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19590163
13-(difluoromethyl)-4-[5-[(4-fluorophenoxy)methyl]furan-2-yl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19589189
4-[2-(difluoromethoxy)phenyl]-13-(difluoromethyl)-11-phenyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19589699
4-(3-methoxyphenyl)-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19499882
4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19590286
13-(difluoromethyl)-11-methyl-4-[5-[(4-methylphenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19590227
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19590283

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-chlorophenoxy)methyl]phenyl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The IUPAC name of 4-[3-[(2-chlorophenoxy)methyl]phenyl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (CID 19616076) is 4-[3-[(2-chlorophenoxy)methyl]phenyl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.
What is the SMILES notation for 4-[3-[(2-chlorophenoxy)methyl]phenyl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The canonical SMILES for 4-[3-[(2-chlorophenoxy)methyl]phenyl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5cccc(COc6ccccc6Cl)c5)nc34)c12.
What is the InChIKey of 4-[3-[(2-chlorophenoxy)methyl]phenyl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The InChIKey is HRCUHQKTKQNZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF2N5OS/c1-13-9-17(22(27)28)30-25-19(13)20-21(35-25)24-31-23(32-33(24)12-29-20)15-6-4-5-14(10-15)11-34-18-8-3-2-7-16(18)26/h2-10,12,22H,11H2,1H3.
What are the key properties of 4-[3-[(2-chlorophenoxy)methyl]phenyl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
4-[3-[(2-chlorophenoxy)methyl]phenyl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene has a molecular weight of 507.95 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-chlorophenoxy)methyl]phenyl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is sourced from PubChem (CID 19616076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).