7-benzyl-8-fluoro-12,12-dimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C27H30FN5OS — CID 156639064

IUPAC7-benzyl-8-fluoro-12,12-dimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1(C)CC2CCCNc3cccc(n3)SNC(=O)c3cc(Cc4ccccc4)c(F)nc3N1C2
InChIInChI=1S/C27H30FN5OS/c1-27(2)16-19-10-7-13-29-22-11-6-12-23(30-22)35-32-26(34)21-15-20(14-18-8-4-3-5-9-18)24(28)31-25(21)33(27)17-19/h3-6,8-9,11-12,15,19H,7,10,13-14,16-17H2,1-2H3,(H,29,30)(H,32,34)
InChIKeyLCKQKSJWHSMXMB-UHFFFAOYSA-N
MW491.64 g/mol
LogP5.45
Rot. Bonds2

About 7-benzyl-8-fluoro-12,12-dimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

7-benzyl-8-fluoro-12,12-dimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 156639064) has the molecular formula C27H30FN5OS and a molecular weight of 491.64 g/mol. Its IUPAC name is 7-benzyl-8-fluoro-12,12-dimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

Compound Name7-benzyl-8-fluoro-12,12-dimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
PubChem CID156639064
Molecular FormulaC27H30FN5OS
Molecular Weight491.64 g/mol
Exact Mass491.22
IUPAC Name7-benzyl-8-fluoro-12,12-dimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1(C)CC2CCCNc3cccc(n3)SNC(=O)c3cc(Cc4ccccc4)c(F)nc3N1C2
InChIInChI=1S/C27H30FN5OS/c1-27(2)16-19-10-7-13-29-22-11-6-12-23(30-22)35-32-26(34)21-15-20(14-18-8-4-3-5-9-18)24(28)31-25(21)33(27)17-19/h3-6,8-9,11-12,15,19H,7,10,13-14,16-17H2,1-2H3,(H,29,30)(H,32,34)
InChIKeyLCKQKSJWHSMXMB-UHFFFAOYSA-N
XLogP5.45
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-fluoro-12,12-dimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The IUPAC name of 7-benzyl-8-fluoro-12,12-dimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 156639064) is 7-benzyl-8-fluoro-12,12-dimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.
What is the SMILES notation for 7-benzyl-8-fluoro-12,12-dimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The canonical SMILES for 7-benzyl-8-fluoro-12,12-dimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC1(C)CC2CCCNc3cccc(n3)SNC(=O)c3cc(Cc4ccccc4)c(F)nc3N1C2.
What is the InChIKey of 7-benzyl-8-fluoro-12,12-dimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The InChIKey is LCKQKSJWHSMXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5OS/c1-27(2)16-19-10-7-13-29-22-11-6-12-23(30-22)35-32-26(34)21-15-20(14-18-8-4-3-5-9-18)24(28)31-25(21)33(27)17-19/h3-6,8-9,11-12,15,19H,7,10,13-14,16-17H2,1-2H3,(H,29,30)(H,32,34).
What are the key properties of 7-benzyl-8-fluoro-12,12-dimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
7-benzyl-8-fluoro-12,12-dimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 491.64 g/mol, XLogP of 5.45, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-fluoro-12,12-dimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 156639064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).