(12R)-8-bromo-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione

C29H30BrClN2O3SSi — CID 156797455

IUPAC(12R)-8-bromo-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
SMILESCC(C)(C)[Si](OCCC[C@@H]1CSc2c(Br)c(Cl)cc3c(=O)[nH]c(=O)n1c23)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H30BrClN2O3SSi/c1-29(2,3)38(20-12-6-4-7-13-20,21-14-8-5-9-15-21)36-16-10-11-19-18-37-26-24(30)23(31)17-22-25(26)33(19)28(35)32-27(22)34/h4-9,12-15,17,19H,10-11,16,18H2,1-3H3,(H,32,34,35)/t19-/m1/s1
InChIKeyXNMOYJHSYQDDDH-LJQANCHMSA-N
MW630.08 g/mol
LogP6.11
Rot. Bonds7

About (12R)-8-bromo-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione

(12R)-8-bromo-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione (PubChem CID 156797455) has the molecular formula C29H30BrClN2O3SSi and a molecular weight of 630.08 g/mol. Its IUPAC name is (12R)-8-bromo-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione.

Molecular Properties

Compound Name(12R)-8-bromo-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
PubChem CID156797455
Molecular FormulaC29H30BrClN2O3SSi
Molecular Weight630.08 g/mol
Exact Mass628.06
IUPAC Name(12R)-8-bromo-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
SMILESCC(C)(C)[Si](OCCC[C@@H]1CSc2c(Br)c(Cl)cc3c(=O)[nH]c(=O)n1c23)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H30BrClN2O3SSi/c1-29(2,3)38(20-12-6-4-7-13-20,21-14-8-5-9-15-21)36-16-10-11-19-18-37-26-24(30)23(31)17-22-25(26)33(19)28(35)32-27(22)34/h4-9,12-15,17,19H,10-11,16,18H2,1-3H3,(H,32,34,35)/t19-/m1/s1
InChIKeyXNMOYJHSYQDDDH-LJQANCHMSA-N
XLogP6.11
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.08
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (12R)-8-bromo-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R)-8-bromo-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The IUPAC name of (12R)-8-bromo-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione (CID 156797455) is (12R)-8-bromo-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione.
What is the SMILES notation for (12R)-8-bromo-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The canonical SMILES for (12R)-8-bromo-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione is CC(C)(C)[Si](OCCC[C@@H]1CSc2c(Br)c(Cl)cc3c(=O)[nH]c(=O)n1c23)(c1ccccc1)c1ccccc1.
What is the InChIKey of (12R)-8-bromo-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The InChIKey is XNMOYJHSYQDDDH-LJQANCHMSA-N. The full InChI is InChI=1S/C29H30BrClN2O3SSi/c1-29(2,3)38(20-12-6-4-7-13-20,21-14-8-5-9-15-21)36-16-10-11-19-18-37-26-24(30)23(31)17-22-25(26)33(19)28(35)32-27(22)34/h4-9,12-15,17,19H,10-11,16,18H2,1-3H3,(H,32,34,35)/t19-/m1/s1.
What are the key properties of (12R)-8-bromo-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
(12R)-8-bromo-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione has a molecular weight of 630.08 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-8-bromo-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione is sourced from PubChem (CID 156797455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).