7-bromo-2-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carbonyl)chromen-4-one;hydrochloride

C18H20BrClN2O4 — CID 45369583

IUPAC7-bromo-2-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carbonyl)chromen-4-one;hydrochloride
SMILESCN1CCC2(CC1)OCCN2C(=O)c1cc(=O)c2ccc(Br)cc2o1.Cl
InChIInChI=1S/C18H19BrN2O4.ClH/c1-20-6-4-18(5-7-20)21(8-9-24-18)17(23)16-11-14(22)13-3-2-12(19)10-15(13)25-16;/h2-3,10-11H,4-9H2,1H3;1H
InChIKeyCQOUULIPNNQNFR-UHFFFAOYSA-N
MW443.73 g/mol
LogP2.87
Rot. Bonds1

About 7-bromo-2-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carbonyl)chromen-4-one;hydrochloride

7-bromo-2-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carbonyl)chromen-4-one;hydrochloride (PubChem CID 45369583) has the molecular formula C18H20BrClN2O4 and a molecular weight of 443.73 g/mol. Its IUPAC name is 7-bromo-2-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carbonyl)chromen-4-one;hydrochloride.

Molecular Properties

Compound Name7-bromo-2-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carbonyl)chromen-4-one;hydrochloride
PubChem CID45369583
Molecular FormulaC18H20BrClN2O4
Molecular Weight443.73 g/mol
Exact Mass442.03
IUPAC Name7-bromo-2-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carbonyl)chromen-4-one;hydrochloride
SMILESCN1CCC2(CC1)OCCN2C(=O)c1cc(=O)c2ccc(Br)cc2o1.Cl
InChIInChI=1S/C18H19BrN2O4.ClH/c1-20-6-4-18(5-7-20)21(8-9-24-18)17(23)16-11-14(22)13-3-2-12(19)10-15(13)25-16;/h2-3,10-11H,4-9H2,1H3;1H
InChIKeyCQOUULIPNNQNFR-UHFFFAOYSA-N
XLogP2.87
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.73
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carbonyl)chromen-4-one;hydrochloride?
The IUPAC name of 7-bromo-2-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carbonyl)chromen-4-one;hydrochloride (CID 45369583) is 7-bromo-2-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carbonyl)chromen-4-one;hydrochloride.
What is the SMILES notation for 7-bromo-2-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carbonyl)chromen-4-one;hydrochloride?
The canonical SMILES for 7-bromo-2-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carbonyl)chromen-4-one;hydrochloride is CN1CCC2(CC1)OCCN2C(=O)c1cc(=O)c2ccc(Br)cc2o1.Cl.
What is the InChIKey of 7-bromo-2-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carbonyl)chromen-4-one;hydrochloride?
The InChIKey is CQOUULIPNNQNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4.ClH/c1-20-6-4-18(5-7-20)21(8-9-24-18)17(23)16-11-14(22)13-3-2-12(19)10-15(13)25-16;/h2-3,10-11H,4-9H2,1H3;1H.
What are the key properties of 7-bromo-2-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carbonyl)chromen-4-one;hydrochloride?
7-bromo-2-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carbonyl)chromen-4-one;hydrochloride has a molecular weight of 443.73 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carbonyl)chromen-4-one;hydrochloride is sourced from PubChem (CID 45369583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).