[(2R,7S)-14-bromo-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]carbamic acid

C15H18BrN3O5S — CID 121266666

IUPAC[(2R,7S)-14-bromo-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]carbamic acid
SMILESCC1(C)C(NC(=O)O)=N[C@]2(C)c3cc(Br)cnc3OCC[C@@H]2S1(=O)=O
InChIInChI=1S/C15H18BrN3O5S/c1-14(2)12(18-13(20)21)19-15(3)9-6-8(16)7-17-11(9)24-5-4-10(15)25(14,22)23/h6-7,10H,4-5H2,1-3H3,(H,18,19)(H,20,21)/t10-,15+/m0/s1
InChIKeySBURTRLQVXBDKN-ZUZCIYMTSA-N
MW432.30 g/mol
LogP2.08
Rot. Bonds

About [(2R,7S)-14-bromo-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]carbamic acid

[(2R,7S)-14-bromo-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]carbamic acid (PubChem CID 121266666) has the molecular formula C15H18BrN3O5S and a molecular weight of 432.30 g/mol. Its IUPAC name is [(2R,7S)-14-bromo-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]carbamic acid.

Molecular Properties

Compound Name[(2R,7S)-14-bromo-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]carbamic acid
PubChem CID121266666
Molecular FormulaC15H18BrN3O5S
Molecular Weight432.30 g/mol
Exact Mass431.02
IUPAC Name[(2R,7S)-14-bromo-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]carbamic acid
SMILESCC1(C)C(NC(=O)O)=N[C@]2(C)c3cc(Br)cnc3OCC[C@@H]2S1(=O)=O
InChIInChI=1S/C15H18BrN3O5S/c1-14(2)12(18-13(20)21)19-15(3)9-6-8(16)7-17-11(9)24-5-4-10(15)25(14,22)23/h6-7,10H,4-5H2,1-3H3,(H,18,19)(H,20,21)/t10-,15+/m0/s1
InChIKeySBURTRLQVXBDKN-ZUZCIYMTSA-N
XLogP2.08
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R,7S)-14-bromo-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,7S)-14-bromo-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]carbamic acid?
The IUPAC name of [(2R,7S)-14-bromo-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]carbamic acid (CID 121266666) is [(2R,7S)-14-bromo-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]carbamic acid.
What is the SMILES notation for [(2R,7S)-14-bromo-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]carbamic acid?
The canonical SMILES for [(2R,7S)-14-bromo-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]carbamic acid is CC1(C)C(NC(=O)O)=N[C@]2(C)c3cc(Br)cnc3OCC[C@@H]2S1(=O)=O.
What is the InChIKey of [(2R,7S)-14-bromo-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]carbamic acid?
The InChIKey is SBURTRLQVXBDKN-ZUZCIYMTSA-N. The full InChI is InChI=1S/C15H18BrN3O5S/c1-14(2)12(18-13(20)21)19-15(3)9-6-8(16)7-17-11(9)24-5-4-10(15)25(14,22)23/h6-7,10H,4-5H2,1-3H3,(H,18,19)(H,20,21)/t10-,15+/m0/s1.
What are the key properties of [(2R,7S)-14-bromo-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]carbamic acid?
[(2R,7S)-14-bromo-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]carbamic acid has a molecular weight of 432.30 g/mol, XLogP of 2.08, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,7S)-14-bromo-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]carbamic acid is sourced from PubChem (CID 121266666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).