13-(difluoromethyl)-11-methyl-4-[(5-phenyltetrazol-2-yl)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

C20H13F2N9S — CID 19590011

IUPAC13-(difluoromethyl)-11-methyl-4-[(5-phenyltetrazol-2-yl)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(Cn5nnc(-c6ccccc6)n5)nc34)c12
InChIInChI=1S/C20H13F2N9S/c1-10-7-12(17(21)22)24-20-14(10)15-16(32-20)19-25-13(27-30(19)9-23-15)8-31-28-18(26-29-31)11-5-3-2-4-6-11/h2-7,9,17H,8H2,1H3
InChIKeyJKKISHHLUHQZQO-UHFFFAOYSA-N
MW449.45 g/mol
LogP3.84
Rot. Bonds4

About 13-(difluoromethyl)-11-methyl-4-[(5-phenyltetrazol-2-yl)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

13-(difluoromethyl)-11-methyl-4-[(5-phenyltetrazol-2-yl)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 19590011) has the molecular formula C20H13F2N9S and a molecular weight of 449.45 g/mol. Its IUPAC name is 13-(difluoromethyl)-11-methyl-4-[(5-phenyltetrazol-2-yl)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 Name13-(difluoromethyl)-11-methyl-4-[(5-phenyltetrazol-2-yl)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 CID19590011
Molecular FormulaC20H13F2N9S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Name13-(difluoromethyl)-11-methyl-4-[(5-phenyltetrazol-2-yl)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(Cn5nnc(-c6ccccc6)n5)nc34)c12
InChIInChI=1S/C20H13F2N9S/c1-10-7-12(17(21)22)24-20-14(10)15-16(32-20)19-25-13(27-30(19)9-23-15)8-31-28-18(26-29-31)11-5-3-2-4-6-11/h2-7,9,17H,8H2,1H3
InChIKeyJKKISHHLUHQZQO-UHFFFAOYSA-N
XLogP3.84
TPSA99.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 13-(difluoromethyl)-11-methyl-4-[(5-phenyltetrazol-2-yl)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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Frequently Asked Questions

What is the IUPAC name of 13-(difluoromethyl)-11-methyl-4-[(5-phenyltetrazol-2-yl)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 13-(difluoromethyl)-11-methyl-4-[(5-phenyltetrazol-2-yl)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 19590011) is 13-(difluoromethyl)-11-methyl-4-[(5-phenyltetrazol-2-yl)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 13-(difluoromethyl)-11-methyl-4-[(5-phenyltetrazol-2-yl)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 13-(difluoromethyl)-11-methyl-4-[(5-phenyltetrazol-2-yl)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(Cn5nnc(-c6ccccc6)n5)nc34)c12.
What is the InChIKey of 13-(difluoromethyl)-11-methyl-4-[(5-phenyltetrazol-2-yl)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 JKKISHHLUHQZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N9S/c1-10-7-12(17(21)22)24-20-14(10)15-16(32-20)19-25-13(27-30(19)9-23-15)8-31-28-18(26-29-31)11-5-3-2-4-6-11/h2-7,9,17H,8H2,1H3.
What are the key properties of 13-(difluoromethyl)-11-methyl-4-[(5-phenyltetrazol-2-yl)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?
13-(difluoromethyl)-11-methyl-4-[(5-phenyltetrazol-2-yl)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 449.45 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(difluoromethyl)-11-methyl-4-[(5-phenyltetrazol-2-yl)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 19590011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).