3-[(3-bromo-2-pyridinyl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3H-isoindol-1-one

C21H21BrN2O3 — CID 176906615

IUPAC3-[(3-bromo-2-pyridinyl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Cc2ncccc2Br)N1CC1CC2(C1)OCCO2
InChIInChI=1S/C21H21BrN2O3/c22-17-6-3-7-23-18(17)10-19-15-4-1-2-5-16(15)20(25)24(19)13-14-11-21(12-14)26-8-9-27-21/h1-7,14,19H,8-13H2
InChIKeyKYUQWSFSOJGMSR-UHFFFAOYSA-N
MW429.31 g/mol
LogP3.74
Rot. Bonds4

About 3-[(3-bromo-2-pyridinyl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3H-isoindol-1-one

3-[(3-bromo-2-pyridinyl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3H-isoindol-1-one (PubChem CID 176906615) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is 3-[(3-bromo-2-pyridinyl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[(3-bromo-2-pyridinyl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3H-isoindol-1-one
PubChem CID176906615
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Name3-[(3-bromo-2-pyridinyl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Cc2ncccc2Br)N1CC1CC2(C1)OCCO2
InChIInChI=1S/C21H21BrN2O3/c22-17-6-3-7-23-18(17)10-19-15-4-1-2-5-16(15)20(25)24(19)13-14-11-21(12-14)26-8-9-27-21/h1-7,14,19H,8-13H2
InChIKeyKYUQWSFSOJGMSR-UHFFFAOYSA-N
XLogP3.74
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-amino-4-oxo-1H-pyridin-2-yl)methyl]-3-[(3-bromo-2-pyridinyl)methyl]-3H-isoindol-1-one
CID 176906895
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-oxo-5,7-diazaspiro[3.4]octan-2-yl)methyl]-3H-isoindol-1-one
CID 176906877
2-[[1-[(3-chloro-1-methyl-6-oxo-2-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 176906681
2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]acetic acid
CID 22025480
2-[[1-[[4-chloro-2-methyl-5-(1-methylazetidin-3-yl)pyrazol-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 176906637
8-(3-bromo-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 67246417
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[[3-hydroxy-3-(nitromethyl)cyclobutyl]methyl]-3H-isoindol-1-one
CID 176906927
7-(2-bromophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 15697626
2-[[(1R)-3-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1H-isoindol-1-yl]methyl]pyridine-3-carbonitrile
CID 176906669
(3R)-3-(aminomethyl)-2-[[(2R)-oxolan-2-yl]methyl]-3H-isoindol-1-one
CID 125450679
2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide
CID 10469230
8-[(3-methyl-2-pyridinyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 112550214

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-pyridinyl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3H-isoindol-1-one?
The IUPAC name of 3-[(3-bromo-2-pyridinyl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3H-isoindol-1-one (CID 176906615) is 3-[(3-bromo-2-pyridinyl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-[(3-bromo-2-pyridinyl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 3-[(3-bromo-2-pyridinyl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3H-isoindol-1-one is O=C1c2ccccc2C(Cc2ncccc2Br)N1CC1CC2(C1)OCCO2.
What is the InChIKey of 3-[(3-bromo-2-pyridinyl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3H-isoindol-1-one?
The InChIKey is KYUQWSFSOJGMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c22-17-6-3-7-23-18(17)10-19-15-4-1-2-5-16(15)20(25)24(19)13-14-11-21(12-14)26-8-9-27-21/h1-7,14,19H,8-13H2.
What are the key properties of 3-[(3-bromo-2-pyridinyl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3H-isoindol-1-one?
3-[(3-bromo-2-pyridinyl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3H-isoindol-1-one has a molecular weight of 429.31 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-pyridinyl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 176906615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).