(4S)-4-(7-cyclopropyl-3-oxo-1H-isoindol-2-yl)cycloheptane-1,3-dione

C18H19NO3 — CID 161390148

IUPAC(4S)-4-(7-cyclopropyl-3-oxo-1H-isoindol-2-yl)cycloheptane-1,3-dione
SMILESO=C1CCC[C@H](N2Cc3c(cccc3C3CC3)C2=O)C(=O)C1
InChIInChI=1S/C18H19NO3/c20-12-3-1-6-16(17(21)9-12)19-10-15-13(11-7-8-11)4-2-5-14(15)18(19)22/h2,4-5,11,16H,1,3,6-10H2/t16-/m0/s1
InChIKeyVSWMWIROMSZYKM-INIZCTEOSA-N
MW297.35 g/mol
LogP2.60
Rot. Bonds2

About (4S)-4-(7-cyclopropyl-3-oxo-1H-isoindol-2-yl)cycloheptane-1,3-dione

(4S)-4-(7-cyclopropyl-3-oxo-1H-isoindol-2-yl)cycloheptane-1,3-dione (PubChem CID 161390148) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (4S)-4-(7-cyclopropyl-3-oxo-1H-isoindol-2-yl)cycloheptane-1,3-dione.

Molecular Properties

Compound Name(4S)-4-(7-cyclopropyl-3-oxo-1H-isoindol-2-yl)cycloheptane-1,3-dione
PubChem CID161390148
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(4S)-4-(7-cyclopropyl-3-oxo-1H-isoindol-2-yl)cycloheptane-1,3-dione
SMILESO=C1CCC[C@H](N2Cc3c(cccc3C3CC3)C2=O)C(=O)C1
InChIInChI=1S/C18H19NO3/c20-12-3-1-6-16(17(21)9-12)19-10-15-13(11-7-8-11)4-2-5-14(15)18(19)22/h2,4-5,11,16H,1,3,6-10H2/t16-/m0/s1
InChIKeyVSWMWIROMSZYKM-INIZCTEOSA-N
XLogP2.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(7-cyclopentyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146601936
(4S)-4-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione
CID 147416337
4-[7-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 174075162
(4S)-4-(6-oxo-3-propan-2-yl-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione
CID 147877970
(2Z,4E)-2-(chloromethyl)-6-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxy]hexa-2,4-dienal
CID 162131416
2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3H-isoindol-1-one
CID 11849900
4-[7-[[4-[(cyclohexylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58389185
CID 123897633
CID 123897633
3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
CID 158601626
4-[7-[[4-(oxan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58389078
4-[7-[[4-[(N-methylanilino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388936
4-[7-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388980

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(7-cyclopropyl-3-oxo-1H-isoindol-2-yl)cycloheptane-1,3-dione?
The IUPAC name of (4S)-4-(7-cyclopropyl-3-oxo-1H-isoindol-2-yl)cycloheptane-1,3-dione (CID 161390148) is (4S)-4-(7-cyclopropyl-3-oxo-1H-isoindol-2-yl)cycloheptane-1,3-dione.
What is the SMILES notation for (4S)-4-(7-cyclopropyl-3-oxo-1H-isoindol-2-yl)cycloheptane-1,3-dione?
The canonical SMILES for (4S)-4-(7-cyclopropyl-3-oxo-1H-isoindol-2-yl)cycloheptane-1,3-dione is O=C1CCC[C@H](N2Cc3c(cccc3C3CC3)C2=O)C(=O)C1.
What is the InChIKey of (4S)-4-(7-cyclopropyl-3-oxo-1H-isoindol-2-yl)cycloheptane-1,3-dione?
The InChIKey is VSWMWIROMSZYKM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19NO3/c20-12-3-1-6-16(17(21)9-12)19-10-15-13(11-7-8-11)4-2-5-14(15)18(19)22/h2,4-5,11,16H,1,3,6-10H2/t16-/m0/s1.
What are the key properties of (4S)-4-(7-cyclopropyl-3-oxo-1H-isoindol-2-yl)cycloheptane-1,3-dione?
(4S)-4-(7-cyclopropyl-3-oxo-1H-isoindol-2-yl)cycloheptane-1,3-dione has a molecular weight of 297.35 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(7-cyclopropyl-3-oxo-1H-isoindol-2-yl)cycloheptane-1,3-dione is sourced from PubChem (CID 161390148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).