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

C23H20BrFN2O3S — CID 155662264

IUPACmethyl 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
SMILESCOC(=O)c1sc2c3ncc(Br)cc3n(C(c3ccccc3)C3CCOCC3)c2c1F
InChIInChI=1S/C23H20BrFN2O3S/c1-29-23(28)21-17(25)20-22(31-21)18-16(11-15(24)12-26-18)27(20)19(13-5-3-2-4-6-13)14-7-9-30-10-8-14/h2-6,11-12,14,19H,7-10H2,1H3
InChIKeyOAUOFIQBRSMGSK-UHFFFAOYSA-N
MW503.39 g/mol
LogP5.96
Rot. Bonds4

About 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

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 (PubChem CID 155662264) has the molecular formula C23H20BrFN2O3S and a molecular weight of 503.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID155662264
Molecular FormulaC23H20BrFN2O3S
Molecular Weight503.39 g/mol
Exact Mass502.04
IUPAC Namemethyl 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
SMILESCOC(=O)c1sc2c3ncc(Br)cc3n(C(c3ccccc3)C3CCOCC3)c2c1F
InChIInChI=1S/C23H20BrFN2O3S/c1-29-23(28)21-17(25)20-22(31-21)18-16(11-15(24)12-26-18)27(20)19(13-5-3-2-4-6-13)14-7-9-30-10-8-14/h2-6,11-12,14,19H,7-10H2,1H3
InChIKeyOAUOFIQBRSMGSK-UHFFFAOYSA-N
XLogP5.96
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.39
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-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
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
methyl 10-(3,5-dimethyltriazol-4-yl)-5-methoxy-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 152548099
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
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
3-bromo-7-methylsulfinyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 118196415
3-bromo-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
CID 122689843
methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-3-carboxylate
CID 122688412
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
methyl 3-(3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 118196643

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1sc2c3ncc(Br)cc3n(C(c3ccccc3)C3CCOCC3)c2c1F.
What is the InChIKey of 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?
The InChIKey is OAUOFIQBRSMGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrFN2O3S/c1-29-23(28)21-17(25)20-22(31-21)18-16(11-15(24)12-26-18)27(20)19(13-5-3-2-4-6-13)14-7-9-30-10-8-14/h2-6,11-12,14,19H,7-10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 503.39 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155662264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).