4-bromo-N-methyl-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-12-carboxamide

C13H11BrN2O2S — CID 91294206

IUPAC4-bromo-N-methyl-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-12-carboxamide
SMILESCNC(=O)c1cnc2c(c1)OCCc1cc(Br)sc1-2
InChIInChI=1S/C13H11BrN2O2S/c1-15-13(17)8-4-9-11(16-6-8)12-7(2-3-18-9)5-10(14)19-12/h4-6H,2-3H2,1H3,(H,15,17)
InChIKeyRPYCFOXTCKVOPM-UHFFFAOYSA-N
MW339.21 g/mol
LogP2.87
Rot. Bonds1

About 4-bromo-N-methyl-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-12-carboxamide

4-bromo-N-methyl-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-12-carboxamide (PubChem CID 91294206) has the molecular formula C13H11BrN2O2S and a molecular weight of 339.21 g/mol. Its IUPAC name is 4-bromo-N-methyl-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-12-carboxamide.

Molecular Properties

Compound Name4-bromo-N-methyl-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-12-carboxamide
PubChem CID91294206
Molecular FormulaC13H11BrN2O2S
Molecular Weight339.21 g/mol
Exact Mass337.97
IUPAC Name4-bromo-N-methyl-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-12-carboxamide
SMILESCNC(=O)c1cnc2c(c1)OCCc1cc(Br)sc1-2
InChIInChI=1S/C13H11BrN2O2S/c1-15-13(17)8-4-9-11(16-6-8)12-7(2-3-18-9)5-10(14)19-12/h4-6H,2-3H2,1H3,(H,15,17)
InChIKeyRPYCFOXTCKVOPM-UHFFFAOYSA-N
XLogP2.87
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-bromo-N-methyl-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-12-carboxamide with MolForge

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Related Compounds

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N-[2-chloro-4-(methylcarbamoyl)phenyl]-N,9-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 70961587
5-[6-chloro-5-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-pyridinyl]-N-methylpyridine-3-carboxamide
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CID 66598503
5-amino-N,6-dimethylpyridine-3-carboxamide
CID 130268868
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CID 139796630
N-methyl-5H-pyrimido[5,4-d][2]benzazepine-9-carboxamide
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2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide
CID 144727603
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CID 115606037
9-bromo-3-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2,3-dicarboxamide
CID 86693336
2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N-methylpyridine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-12-carboxamide?
The IUPAC name of 4-bromo-N-methyl-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-12-carboxamide (CID 91294206) is 4-bromo-N-methyl-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-12-carboxamide.
What is the SMILES notation for 4-bromo-N-methyl-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-12-carboxamide?
The canonical SMILES for 4-bromo-N-methyl-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-12-carboxamide is CNC(=O)c1cnc2c(c1)OCCc1cc(Br)sc1-2.
What is the InChIKey of 4-bromo-N-methyl-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-12-carboxamide?
The InChIKey is RPYCFOXTCKVOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2S/c1-15-13(17)8-4-9-11(16-6-8)12-7(2-3-18-9)5-10(14)19-12/h4-6H,2-3H2,1H3,(H,15,17).
What are the key properties of 4-bromo-N-methyl-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-12-carboxamide?
4-bromo-N-methyl-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-12-carboxamide has a molecular weight of 339.21 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-12-carboxamide is sourced from PubChem (CID 91294206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).