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

C21H17BrClFN4O — CID 122686374

IUPAC5-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
SMILESFc1cccnc1C(C1CCOCC1)n1c2cc(Br)cnc2c2ccc(Cl)nc21
InChIInChI=1S/C21H17BrClFN4O/c22-13-10-16-18(26-11-13)14-3-4-17(23)27-21(14)28(16)20(12-5-8-29-9-6-12)19-15(24)2-1-7-25-19/h1-4,7,10-12,20H,5-6,8-9H2
InChIKeyHTGNYOQXOFTXQK-UHFFFAOYSA-N
MW475.75 g/mol
LogP5.55
Rot. Bonds3

About 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

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 (PubChem CID 122686374) has the molecular formula C21H17BrClFN4O and a molecular weight of 475.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID122686374
Molecular FormulaC21H17BrClFN4O
Molecular Weight475.75 g/mol
Exact Mass474.03
IUPAC Name5-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
SMILESFc1cccnc1C(C1CCOCC1)n1c2cc(Br)cnc2c2ccc(Cl)nc21
InChIInChI=1S/C21H17BrClFN4O/c22-13-10-16-18(26-11-13)14-3-4-17(23)27-21(14)28(16)20(12-5-8-29-9-6-12)19-15(24)2-1-7-25-19/h1-4,7,10-12,20H,5-6,8-9H2
InChIKeyHTGNYOQXOFTXQK-UHFFFAOYSA-N
XLogP5.55
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.75
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
3-bromo-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
CID 122689843
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
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
1-[5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone
CID 154022899
3-bromo-7-methylsulfinyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 118196415
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
1-[8-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone
CID 154022893
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 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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1cccnc1C(C1CCOCC1)n1c2cc(Br)cnc2c2ccc(Cl)nc21.
What is the InChIKey of 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?
The InChIKey is HTGNYOQXOFTXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClFN4O/c22-13-10-16-18(26-11-13)14-3-4-17(23)27-21(14)28(16)20(12-5-8-29-9-6-12)19-15(24)2-1-7-25-19/h1-4,7,10-12,20H,5-6,8-9H2.
What are the key properties of 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?
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 has a molecular weight of 475.75 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122686374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).