(12S)-8-bromo-7-chloro-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione

C18H19BrClN3O3S — CID 156507488

IUPAC(12S)-8-bromo-7-chloro-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
SMILESO=c1[nH]c(=O)n2c3c(c(Br)c(Cl)cc13)SC[C@@H]2CN1CCC2(CC1)COC2
InChIInChI=1S/C18H19BrClN3O3S/c19-13-12(20)5-11-14-15(13)27-7-10(23(14)17(25)21-16(11)24)6-22-3-1-18(2-4-22)8-26-9-18/h5,10H,1-4,6-9H2,(H,21,24,25)/t10-/m0/s1
InChIKeyZXHBCOJYYMETQQ-JTQLQIEISA-N
MW472.79 g/mol
LogP2.86
Rot. Bonds2

About (12S)-8-bromo-7-chloro-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione

(12S)-8-bromo-7-chloro-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione (PubChem CID 156507488) has the molecular formula C18H19BrClN3O3S and a molecular weight of 472.79 g/mol. Its IUPAC name is (12S)-8-bromo-7-chloro-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione.

Molecular Properties

Compound Name(12S)-8-bromo-7-chloro-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
PubChem CID156507488
Molecular FormulaC18H19BrClN3O3S
Molecular Weight472.79 g/mol
Exact Mass471.00
IUPAC Name(12S)-8-bromo-7-chloro-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
SMILESO=c1[nH]c(=O)n2c3c(c(Br)c(Cl)cc13)SC[C@@H]2CN1CCC2(CC1)COC2
InChIInChI=1S/C18H19BrClN3O3S/c19-13-12(20)5-11-14-15(13)27-7-10(23(14)17(25)21-16(11)24)6-22-3-1-18(2-4-22)8-26-9-18/h5,10H,1-4,6-9H2,(H,21,24,25)/t10-/m0/s1
InChIKeyZXHBCOJYYMETQQ-JTQLQIEISA-N
XLogP2.86
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.79
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (12S)-8-bromo-7-chloro-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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 (12S)-8-bromo-7-chloro-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The IUPAC name of (12S)-8-bromo-7-chloro-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione (CID 156507488) is (12S)-8-bromo-7-chloro-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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 (12S)-8-bromo-7-chloro-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The canonical SMILES for (12S)-8-bromo-7-chloro-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione is O=c1[nH]c(=O)n2c3c(c(Br)c(Cl)cc13)SC[C@@H]2CN1CCC2(CC1)COC2.
What is the InChIKey of (12S)-8-bromo-7-chloro-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The InChIKey is ZXHBCOJYYMETQQ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H19BrClN3O3S/c19-13-12(20)5-11-14-15(13)27-7-10(23(14)17(25)21-16(11)24)6-22-3-1-18(2-4-22)8-26-9-18/h5,10H,1-4,6-9H2,(H,21,24,25)/t10-/m0/s1.
What are the key properties of (12S)-8-bromo-7-chloro-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
(12S)-8-bromo-7-chloro-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione has a molecular weight of 472.79 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-8-bromo-7-chloro-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione is sourced from PubChem (CID 156507488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).