(3S)-3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

C17H16BrNO3 — CID 175728799

IUPAC(3S)-3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILESCN1C(=O)[C@@H](Cc2ccc(Br)cc2)COC12C=CC(=O)C=C2
InChIInChI=1S/C17H16BrNO3/c1-19-16(21)13(10-12-2-4-14(18)5-3-12)11-22-17(19)8-6-15(20)7-9-17/h2-9,13H,10-11H2,1H3/t13-/m0/s1
InChIKeySJMJHPOZZUVDGV-ZDUSSCGKSA-N
MW362.22 g/mol
LogP2.49
Rot. Bonds2

About (3S)-3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

(3S)-3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione (PubChem CID 175728799) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is (3S)-3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione.

Molecular Properties

Compound Name(3S)-3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
PubChem CID175728799
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name(3S)-3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILESCN1C(=O)[C@@H](Cc2ccc(Br)cc2)COC12C=CC(=O)C=C2
InChIInChI=1S/C17H16BrNO3/c1-19-16(21)13(10-12-2-4-14(18)5-3-12)11-22-17(19)8-6-15(20)7-9-17/h2-9,13H,10-11H2,1H3/t13-/m0/s1
InChIKeySJMJHPOZZUVDGV-ZDUSSCGKSA-N
XLogP2.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-Bromophenyl)methyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
CID 134339165
5-Propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
CID 135365171
3-[(4-Fluorophenyl)methyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
CID 135365270
3-[(4-Fluorophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
CID 135365387
3-[3-(4-Fluorophenyl)propyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
CID 142301855
3-[2-(4-Fluorophenyl)ethyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
CID 146590020
3-[2-(4-Fluorophenyl)ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
CID 155297327
4-(4-Bromophenyl)-2-[[1-(dimethylamino)-4-oxocyclohexa-2,5-dien-1-yl]oxymethyl]butanal
CID 134339170
4-[(5-Methyl-4,9-dioxo-1-oxa-5-azaspiro[5.5]undeca-7,10-dien-3-yl)methyl]benzonitrile
CID 135365238
3-[(4-Bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
CID 135365377
3-Benzyl-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
CID 135365413
1-Bromo-3-methylbenzene;3-methyl-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
CID 142301865

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
The IUPAC name of (3S)-3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione (CID 175728799) is (3S)-3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione.
What is the SMILES notation for (3S)-3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
The canonical SMILES for (3S)-3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione is CN1C(=O)[C@@H](Cc2ccc(Br)cc2)COC12C=CC(=O)C=C2.
What is the InChIKey of (3S)-3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
The InChIKey is SJMJHPOZZUVDGV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-19-16(21)13(10-12-2-4-14(18)5-3-12)11-22-17(19)8-6-15(20)7-9-17/h2-9,13H,10-11H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
(3S)-3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione has a molecular weight of 362.22 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione is sourced from PubChem (CID 175728799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).