7-bromo-6-chloro-8-[2-hydroxy-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propyl]sulfanyl-1H-quinazoline-2,4-dione

C18H21BrClN3O4S — CID 156507649

IUPAC7-bromo-6-chloro-8-[2-hydroxy-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propyl]sulfanyl-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2cc(Cl)c(Br)c(SCC(O)CN3CCC4(CC3)COC4)c2[nH]1
InChIInChI=1S/C18H21BrClN3O4S/c19-13-12(20)5-11-14(21-17(26)22-16(11)25)15(13)28-7-10(24)6-23-3-1-18(2-4-23)8-27-9-18/h5,10,24H,1-4,6-9H2,(H2,21,22,25,26)
InChIKeyWTGSLVMVXYVWDM-UHFFFAOYSA-N
MW490.81 g/mol
LogP2.20
Rot. Bonds5

About 7-bromo-6-chloro-8-[2-hydroxy-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propyl]sulfanyl-1H-quinazoline-2,4-dione

7-bromo-6-chloro-8-[2-hydroxy-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propyl]sulfanyl-1H-quinazoline-2,4-dione (PubChem CID 156507649) has the molecular formula C18H21BrClN3O4S and a molecular weight of 490.81 g/mol. Its IUPAC name is 7-bromo-6-chloro-8-[2-hydroxy-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propyl]sulfanyl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-bromo-6-chloro-8-[2-hydroxy-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propyl]sulfanyl-1H-quinazoline-2,4-dione
PubChem CID156507649
Molecular FormulaC18H21BrClN3O4S
Molecular Weight490.81 g/mol
Exact Mass489.01
IUPAC Name7-bromo-6-chloro-8-[2-hydroxy-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propyl]sulfanyl-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2cc(Cl)c(Br)c(SCC(O)CN3CCC4(CC3)COC4)c2[nH]1
InChIInChI=1S/C18H21BrClN3O4S/c19-13-12(20)5-11-14(21-17(26)22-16(11)25)15(13)28-7-10(24)6-23-3-1-18(2-4-23)8-27-9-18/h5,10,24H,1-4,6-9H2,(H2,21,22,25,26)
InChIKeyWTGSLVMVXYVWDM-UHFFFAOYSA-N
XLogP2.20
TPSA98.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.81
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-8-[2-hydroxy-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propyl]sulfanyl-1H-quinazoline-2,4-dione?
The IUPAC name of 7-bromo-6-chloro-8-[2-hydroxy-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propyl]sulfanyl-1H-quinazoline-2,4-dione (CID 156507649) is 7-bromo-6-chloro-8-[2-hydroxy-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propyl]sulfanyl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-bromo-6-chloro-8-[2-hydroxy-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propyl]sulfanyl-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-bromo-6-chloro-8-[2-hydroxy-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propyl]sulfanyl-1H-quinazoline-2,4-dione is O=c1[nH]c(=O)c2cc(Cl)c(Br)c(SCC(O)CN3CCC4(CC3)COC4)c2[nH]1.
What is the InChIKey of 7-bromo-6-chloro-8-[2-hydroxy-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propyl]sulfanyl-1H-quinazoline-2,4-dione?
The InChIKey is WTGSLVMVXYVWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClN3O4S/c19-13-12(20)5-11-14(21-17(26)22-16(11)25)15(13)28-7-10(24)6-23-3-1-18(2-4-23)8-27-9-18/h5,10,24H,1-4,6-9H2,(H2,21,22,25,26).
What are the key properties of 7-bromo-6-chloro-8-[2-hydroxy-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propyl]sulfanyl-1H-quinazoline-2,4-dione?
7-bromo-6-chloro-8-[2-hydroxy-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propyl]sulfanyl-1H-quinazoline-2,4-dione has a molecular weight of 490.81 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-8-[2-hydroxy-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propyl]sulfanyl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 156507649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).