2-[[4-(2-azidopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one

C18H23FN4O2 — CID 91810326

IUPAC2-[[4-(2-azidopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
SMILESCC(C)(N=[N+]=[N-])C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C18H23FN4O2/c1-18(2,21-22-20)13-6-3-11(4-7-13)9-23-10-12-5-8-14(24)16(19)15(12)17(23)25/h5,8,11,13,24H,3-4,6-7,9-10H2,1-2H3
InChIKeyRAQRRYRDAUGDCV-UHFFFAOYSA-N
MW346.41 g/mol
LogP4.38
Rot. Bonds4

About 2-[[4-(2-azidopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one

2-[[4-(2-azidopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one (PubChem CID 91810326) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[[4-(2-azidopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[4-(2-azidopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
PubChem CID91810326
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name2-[[4-(2-azidopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
SMILESCC(C)(N=[N+]=[N-])C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C18H23FN4O2/c1-18(2,21-22-20)13-6-3-11(4-7-13)9-23-10-12-5-8-14(24)16(19)15(12)17(23)25/h5,8,11,13,24H,3-4,6-7,9-10H2,1-2H3
InChIKeyRAQRRYRDAUGDCV-UHFFFAOYSA-N
XLogP4.38
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-azidopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[[4-(2-azidopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one (CID 91810326) is 2-[[4-(2-azidopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[[4-(2-azidopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[[4-(2-azidopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one is CC(C)(N=[N+]=[N-])C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1.
What is the InChIKey of 2-[[4-(2-azidopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The InChIKey is RAQRRYRDAUGDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-18(2,21-22-20)13-6-3-11(4-7-13)9-23-10-12-5-8-14(24)16(19)15(12)17(23)25/h5,8,11,13,24H,3-4,6-7,9-10H2,1-2H3.
What are the key properties of 2-[[4-(2-azidopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
2-[[4-(2-azidopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one has a molecular weight of 346.41 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-azidopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 91810326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).