2-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3H-isoindol-1-one

C23H21ClN2O2 — CID 167417698

IUPAC2-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3H-isoindol-1-one
SMILES[C-]#[N+]c1ccc(OC2CC3CC(N4Cc5ccccc5C4=O)CC3C2)cc1Cl
InChIInChI=1S/C23H21ClN2O2/c1-25-22-7-6-18(12-21(22)24)28-19-10-15-8-17(9-16(15)11-19)26-13-14-4-2-3-5-20(14)23(26)27/h2-7,12,15-17,19H,8-11,13H2
InChIKeyVTIDGNZALDAJTO-UHFFFAOYSA-N
MW392.89 g/mol
LogP5.48
Rot. Bonds3

About 2-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3H-isoindol-1-one

2-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3H-isoindol-1-one (PubChem CID 167417698) has the molecular formula C23H21ClN2O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3H-isoindol-1-one
PubChem CID167417698
Molecular FormulaC23H21ClN2O2
Molecular Weight392.89 g/mol
Exact Mass392.13
IUPAC Name2-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3H-isoindol-1-one
SMILES[C-]#[N+]c1ccc(OC2CC3CC(N4Cc5ccccc5C4=O)CC3C2)cc1Cl
InChIInChI=1S/C23H21ClN2O2/c1-25-22-7-6-18(12-21(22)24)28-19-10-15-8-17(9-16(15)11-19)26-13-14-4-2-3-5-20(14)23(26)27/h2-7,12,15-17,19H,8-11,13H2
InChIKeyVTIDGNZALDAJTO-UHFFFAOYSA-N
XLogP5.48
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.89
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

6-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 167417316
2-[4-(3-bromo-4-isocyanophenoxy)cyclohexyl]-3H-isoindol-1-one
CID 167418020
2-chloro-4-[[5-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]benzonitrile
CID 155218670
5-bromo-2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3H-isoindol-1-one
CID 167417384
2-[[1-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]acetic acid
CID 167417478
6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptane
CID 167417942
[3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-(4-piperazin-1-ylphenyl)methanone
CID 169022707
2-cyclopropyl-6-piperidin-4-yloxy-3H-isoindol-1-one
CID 129278486
4-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]but-3-yn-2-yl 4-methylbenzenesulfonate
CID 167417682
(4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate
CID 170513726
2-[2-[1-(azetidin-3-yl)azetidin-3-yl]ethynyl]-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 167417716
5-[4-[1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]oxypiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167417619

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3H-isoindol-1-one (CID 167417698) is 2-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3H-isoindol-1-one is [C-]#[N+]c1ccc(OC2CC3CC(N4Cc5ccccc5C4=O)CC3C2)cc1Cl.
What is the InChIKey of 2-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3H-isoindol-1-one?
The InChIKey is VTIDGNZALDAJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2/c1-25-22-7-6-18(12-21(22)24)28-19-10-15-8-17(9-16(15)11-19)26-13-14-4-2-3-5-20(14)23(26)27/h2-7,12,15-17,19H,8-11,13H2.
What are the key properties of 2-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3H-isoindol-1-one?
2-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3H-isoindol-1-one has a molecular weight of 392.89 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 167417698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).