2-[(3-bromophenyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one

C16H21BrN2O — CID 45074340

IUPAC2-[(3-bromophenyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2cccc(Br)c2)CCCC12CCNCC2
InChIInChI=1S/C16H21BrN2O/c17-14-4-1-3-13(11-14)12-19-10-2-5-16(15(19)20)6-8-18-9-7-16/h1,3-4,11,18H,2,5-10,12H2
InChIKeyYXNDGEPWOHPDKU-UHFFFAOYSA-N
MW337.26 g/mol
LogP2.94
Rot. Bonds2

About 2-[(3-bromophenyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one

2-[(3-bromophenyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 45074340) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID45074340
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name2-[(3-bromophenyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2cccc(Br)c2)CCCC12CCNCC2
InChIInChI=1S/C16H21BrN2O/c17-14-4-1-3-13(11-14)12-19-10-2-5-16(15(19)20)6-8-18-9-7-16/h1,3-4,11,18H,2,5-10,12H2
InChIKeyYXNDGEPWOHPDKU-UHFFFAOYSA-N
XLogP2.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-aminophenyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 45074352
1-[(3-bromophenyl)methyl]pyrrolidin-2-one
CID 61414137
7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 56900937
2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 117003122
2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;hydrochloride
CID 155852318
2-[(1-oxo-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
CID 45074320
2-[(3-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;hydrochloride
CID 45074374
4-[2-(3-bromophenyl)ethyl]-1,4-diazepan-5-one
CID 82308154
1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 55169367
2-benzyl-2,7-diazaspiro[3.5]nonan-3-one
CID 10421390
(5S)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 95711606
3-[(3-bromophenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 47094861

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-[(3-bromophenyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one (CID 45074340) is 2-[(3-bromophenyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one is O=C1N(Cc2cccc(Br)c2)CCCC12CCNCC2.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is YXNDGEPWOHPDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c17-14-4-1-3-13(11-14)12-19-10-2-5-16(15(19)20)6-8-18-9-7-16/h1,3-4,11,18H,2,5-10,12H2.
What are the key properties of 2-[(3-bromophenyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one?
2-[(3-bromophenyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 337.26 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 45074340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).