10-bromo-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene

C21H19BrN2OS — CID 155662217

IUPAC10-bromo-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
SMILESBrc1cnc2c3sccc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C21H19BrN2OS/c22-16-12-18-19(23-13-16)21-17(8-11-26-21)24(18)20(14-4-2-1-3-5-14)15-6-9-25-10-7-15/h1-5,8,11-13,15,20H,6-7,9-10H2
InChIKeyKPAWUFCXSDLXLS-UHFFFAOYSA-N
MW427.37 g/mol
LogP6.03
Rot. Bonds3

About 10-bromo-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene

10-bromo-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene (PubChem CID 155662217) has the molecular formula C21H19BrN2OS and a molecular weight of 427.37 g/mol. Its IUPAC name is 10-bromo-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene.

Molecular Properties

Compound Name10-bromo-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
PubChem CID155662217
Molecular FormulaC21H19BrN2OS
Molecular Weight427.37 g/mol
Exact Mass426.04
IUPAC Name10-bromo-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
SMILESBrc1cnc2c3sccc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C21H19BrN2OS/c22-16-12-18-19(23-13-16)21-17(8-11-26-21)24(18)20(14-4-2-1-3-5-14)15-6-9-25-10-7-15/h1-5,8,11-13,15,20H,6-7,9-10H2
InChIKeyKPAWUFCXSDLXLS-UHFFFAOYSA-N
XLogP6.03
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.37
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-bromo-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene with MolForge

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Related Compounds

3-bromo-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
CID 122689843
3-bromo-7-methylsulfinyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 118196415
13-bromo-7-fluoro-16-[oxan-4-yl(phenyl)methyl]-11,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10(15),11,13-hexaen-5-one
CID 155702258
methyl 10-bromo-5-methyl-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate
CID 155662298
methyl 10-bromo-5-fluoro-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate
CID 155662264
methyl 5-bromo-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate
CID 122686569
methyl 5-bromo-13-methoxy-8-[oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate
CID 122687323
10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-methyl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
CID 155662234
14-bromo-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-bromo-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;(R)-oxan-4-yl(phenyl)methanol
CID 158234692
13-bromo-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;13-(3,5-dimethyltriazol-4-yl)-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;1,4,5-trimethyltriazole
CID 158797128
5-bromo-10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[(S)-oxan-4-yl(phenyl)methyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
CID 150924259
3-bromo-9-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole
CID 118196783

Frequently Asked Questions

What is the IUPAC name of 10-bromo-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The IUPAC name of 10-bromo-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene (CID 155662217) is 10-bromo-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene.
What is the SMILES notation for 10-bromo-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The canonical SMILES for 10-bromo-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene is Brc1cnc2c3sccc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 10-bromo-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The InChIKey is KPAWUFCXSDLXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2OS/c22-16-12-18-19(23-13-16)21-17(8-11-26-21)24(18)20(14-4-2-1-3-5-14)15-6-9-25-10-7-15/h1-5,8,11-13,15,20H,6-7,9-10H2.
What are the key properties of 10-bromo-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
10-bromo-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene has a molecular weight of 427.37 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene is sourced from PubChem (CID 155662217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).