(12R)-12-(4-bromophenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene

C24H19BrN4OS — CID 135923436

IUPAC(12R)-12-(4-bromophenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene
SMILESCOCc1cc(C)nc2sc3c(c12)N[C@@H](c1ccc(Br)cc1)n1c-3nc2ccccc21
InChIInChI=1S/C24H19BrN4OS/c1-13-11-15(12-30-2)19-20-21(31-24(19)26-13)23-27-17-5-3-4-6-18(17)29(23)22(28-20)14-7-9-16(25)10-8-14/h3-11,22,28H,12H2,1-2H3/t22-/m1/s1
InChIKeyFKEXMWCYOFDUDS-JOCHJYFZSA-N
MW491.41 g/mol
LogP6.50
Rot. Bonds3

About (12R)-12-(4-bromophenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene

(12R)-12-(4-bromophenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene (PubChem CID 135923436) has the molecular formula C24H19BrN4OS and a molecular weight of 491.41 g/mol. Its IUPAC name is (12R)-12-(4-bromophenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene.

Molecular Properties

Compound Name(12R)-12-(4-bromophenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene
PubChem CID135923436
Molecular FormulaC24H19BrN4OS
Molecular Weight491.41 g/mol
Exact Mass490.05
IUPAC Name(12R)-12-(4-bromophenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene
SMILESCOCc1cc(C)nc2sc3c(c12)N[C@@H](c1ccc(Br)cc1)n1c-3nc2ccccc21
InChIInChI=1S/C24H19BrN4OS/c1-13-11-15(12-30-2)19-20-21(31-24(19)26-13)23-27-17-5-3-4-6-18(17)29(23)22(28-20)14-7-9-16(25)10-8-14/h3-11,22,28H,12H2,1-2H3/t22-/m1/s1
InChIKeyFKEXMWCYOFDUDS-JOCHJYFZSA-N
XLogP6.50
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.41
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (12R)-12-(4-bromophenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R)-12-(4-bromophenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene?
The IUPAC name of (12R)-12-(4-bromophenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene (CID 135923436) is (12R)-12-(4-bromophenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene.
What is the SMILES notation for (12R)-12-(4-bromophenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene?
The canonical SMILES for (12R)-12-(4-bromophenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene is COCc1cc(C)nc2sc3c(c12)N[C@@H](c1ccc(Br)cc1)n1c-3nc2ccccc21.
What is the InChIKey of (12R)-12-(4-bromophenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene?
The InChIKey is FKEXMWCYOFDUDS-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H19BrN4OS/c1-13-11-15(12-30-2)19-20-21(31-24(19)26-13)23-27-17-5-3-4-6-18(17)29(23)22(28-20)14-7-9-16(25)10-8-14/h3-11,22,28H,12H2,1-2H3/t22-/m1/s1.
What are the key properties of (12R)-12-(4-bromophenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene?
(12R)-12-(4-bromophenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene has a molecular weight of 491.41 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-(4-bromophenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene is sourced from PubChem (CID 135923436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).