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

C21H19BrFN3OS — CID 155662234

IUPAC10-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
SMILESCc1csc2c3ncc(Br)cc3n(C(c3ncccc3F)C3CCOCC3)c12
InChIInChI=1S/C21H19BrFN3OS/c1-12-11-28-21-18-16(9-14(22)10-25-18)26(19(12)21)20(13-4-7-27-8-5-13)17-15(23)3-2-6-24-17/h2-3,6,9-11,13,20H,4-5,7-8H2,1H3
InChIKeyFAAYNCQAOHQMLO-UHFFFAOYSA-N
MW460.37 g/mol
LogP5.87
Rot. Bonds3

About 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

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 (PubChem CID 155662234) has the molecular formula C21H19BrFN3OS and a molecular weight of 460.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID155662234
Molecular FormulaC21H19BrFN3OS
Molecular Weight460.37 g/mol
Exact Mass459.04
IUPAC Name10-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
SMILESCc1csc2c3ncc(Br)cc3n(C(c3ncccc3F)C3CCOCC3)c12
InChIInChI=1S/C21H19BrFN3OS/c1-12-11-28-21-18-16(9-14(22)10-25-18)26(19(12)21)20(13-4-7-27-8-5-13)17-15(23)3-2-6-24-17/h2-3,6,9-11,13,20H,4-5,7-8H2,1H3
InChIKeyFAAYNCQAOHQMLO-UHFFFAOYSA-N
XLogP5.87
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.37
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

methyl 10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(trideuteriomethyl)-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate
CID 155662314
5-bromo-11-chloro-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 122686374
1-[10-(3,5-dimethyltriazol-4-yl)-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-pentaen-4-yl]ethanone
CID 152727931
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
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118196421
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 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
4-[8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole
CID 130319919
3-bromo-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
CID 122689843
3-bromo-9-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole
CID 118196783
7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
CID 157070983
2-[7-(3,5-dimethyltriazol-4-yl)-5-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
CID 155802732

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1csc2c3ncc(Br)cc3n(C(c3ncccc3F)C3CCOCC3)c12.
What is the InChIKey of 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?
The InChIKey is FAAYNCQAOHQMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN3OS/c1-12-11-28-21-18-16(9-14(22)10-25-18)26(19(12)21)20(13-4-7-27-8-5-13)17-15(23)3-2-6-24-17/h2-3,6,9-11,13,20H,4-5,7-8H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 460.37 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155662234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).