1-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea

C19H24N4O4 — CID 126449692

IUPAC1-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea
SMILESCN1CCOC[C@H](CNC(=O)Nc2ccc3c(c2)C(=O)N(C2CC2)C3=O)C1
InChIInChI=1S/C19H24N4O4/c1-22-6-7-27-11-12(10-22)9-20-19(26)21-13-2-5-15-16(8-13)18(25)23(17(15)24)14-3-4-14/h2,5,8,12,14H,3-4,6-7,9-11H2,1H3,(H2,20,21,26)/t12-/m1/s1
InChIKeyCWPLECCCVYXJQA-GFCCVEGCSA-N
MW372.43 g/mol
LogP1.14
Rot. Bonds4

About 1-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea

1-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea (PubChem CID 126449692) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea
PubChem CID126449692
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name1-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea
SMILESCN1CCOC[C@H](CNC(=O)Nc2ccc3c(c2)C(=O)N(C2CC2)C3=O)C1
InChIInChI=1S/C19H24N4O4/c1-22-6-7-27-11-12(10-22)9-20-19(26)21-13-2-5-15-16(8-13)18(25)23(17(15)24)14-3-4-14/h2,5,8,12,14H,3-4,6-7,9-11H2,1H3,(H2,20,21,26)/t12-/m1/s1
InChIKeyCWPLECCCVYXJQA-GFCCVEGCSA-N
XLogP1.14
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea?
The IUPAC name of 1-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea (CID 126449692) is 1-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea.
What is the SMILES notation for 1-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea?
The canonical SMILES for 1-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea is CN1CCOC[C@H](CNC(=O)Nc2ccc3c(c2)C(=O)N(C2CC2)C3=O)C1.
What is the InChIKey of 1-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea?
The InChIKey is CWPLECCCVYXJQA-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-22-6-7-27-11-12(10-22)9-20-19(26)21-13-2-5-15-16(8-13)18(25)23(17(15)24)14-3-4-14/h2,5,8,12,14H,3-4,6-7,9-11H2,1H3,(H2,20,21,26)/t12-/m1/s1.
What are the key properties of 1-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea?
1-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea has a molecular weight of 372.43 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea is sourced from PubChem (CID 126449692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).