3-[3-[benzyl(methyl)amino]propyl]-5-(4-chlorophenyl)-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione

C27H25ClN2O3 — CID 118724302

IUPAC3-[3-[benzyl(methyl)amino]propyl]-5-(4-chlorophenyl)-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione
SMILESCN(CCCn1c(=O)oc2cc3c(cc21)C(c1ccc(Cl)cc1)CC3=O)Cc1ccccc1
InChIInChI=1S/C27H25ClN2O3/c1-29(17-18-6-3-2-4-7-18)12-5-13-30-24-14-22-21(19-8-10-20(28)11-9-19)15-25(31)23(22)16-26(24)33-27(30)32/h2-4,6-11,14,16,21H,5,12-13,15,17H2,1H3
InChIKeyCZTFOTNNGVFDEU-UHFFFAOYSA-N
MW460.96 g/mol
LogP5.49
Rot. Bonds7

About 3-[3-[benzyl(methyl)amino]propyl]-5-(4-chlorophenyl)-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione

3-[3-[benzyl(methyl)amino]propyl]-5-(4-chlorophenyl)-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione (PubChem CID 118724302) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is 3-[3-[benzyl(methyl)amino]propyl]-5-(4-chlorophenyl)-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione.

Molecular Properties

Compound Name3-[3-[benzyl(methyl)amino]propyl]-5-(4-chlorophenyl)-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione
PubChem CID118724302
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name3-[3-[benzyl(methyl)amino]propyl]-5-(4-chlorophenyl)-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione
SMILESCN(CCCn1c(=O)oc2cc3c(cc21)C(c1ccc(Cl)cc1)CC3=O)Cc1ccccc1
InChIInChI=1S/C27H25ClN2O3/c1-29(17-18-6-3-2-4-7-18)12-5-13-30-24-14-22-21(19-8-10-20(28)11-9-19)15-25(31)23(22)16-26(24)33-27(30)32/h2-4,6-11,14,16,21H,5,12-13,15,17H2,1H3
InChIKeyCZTFOTNNGVFDEU-UHFFFAOYSA-N
XLogP5.49
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3-[benzyl(methyl)amino]propyl]-5-(4-chlorophenyl)-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione with MolForge

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Related Compounds

US10226452, Example 38
CID 118513817
3-[3-[Benzyl(methyl)amino]propyl]-5-phenyl-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione
CID 118724301
2(3H)-Benzoxazolone, 6-(4-chlorobenzoyl)-3-methyl-
CID 3078872
3-Benzoxazolineacetic acid, 6-(p-chlorobenzoyl)-2-oxo-
CID 53529
3-Benzoxazolinepropionic acid, 6-(p-chlorobenzoyl)-2-oxo-
CID 53532
3-Benzoxazolineacetic acid, 6-(p-chlorobenzoyl)-alpha-methyl-2-oxo-
CID 53537
2(3H)-Benzoxazolone, 6-(2-chlorobenzoyl)-3-(1-piperidinylmethyl)-
CID 3062967
2(3H)-Benzoxazolone, 6-(2-chlorobenzoyl)-3-((2-methyl-1-piperidinyl)methyl)-
CID 3062968
2(3H)-Benzoxazolone, 6-(2-chlorobenzoyl)-3-((4-methyl-1-piperidinyl)methyl)-
CID 3062969
2(3H)-Benzoxazolone, 6-(2-chlorobenzoyl)-3-((4-(phenylmethyl)-1-piperidinyl)methyl)-
CID 3064526
2(3H)-Benzoxazolone, 6-(2-chlorobenzoyl)-3-((4-phenyl-1-piperidinyl)methyl)-
CID 3064527
6-Benzoyl-3-benzyl-1,3-benzoxazol-2-one
CID 473053

Frequently Asked Questions

What is the IUPAC name of 3-[3-[benzyl(methyl)amino]propyl]-5-(4-chlorophenyl)-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione?
The IUPAC name of 3-[3-[benzyl(methyl)amino]propyl]-5-(4-chlorophenyl)-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione (CID 118724302) is 3-[3-[benzyl(methyl)amino]propyl]-5-(4-chlorophenyl)-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione.
What is the SMILES notation for 3-[3-[benzyl(methyl)amino]propyl]-5-(4-chlorophenyl)-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione?
The canonical SMILES for 3-[3-[benzyl(methyl)amino]propyl]-5-(4-chlorophenyl)-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione is CN(CCCn1c(=O)oc2cc3c(cc21)C(c1ccc(Cl)cc1)CC3=O)Cc1ccccc1.
What is the InChIKey of 3-[3-[benzyl(methyl)amino]propyl]-5-(4-chlorophenyl)-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione?
The InChIKey is CZTFOTNNGVFDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c1-29(17-18-6-3-2-4-7-18)12-5-13-30-24-14-22-21(19-8-10-20(28)11-9-19)15-25(31)23(22)16-26(24)33-27(30)32/h2-4,6-11,14,16,21H,5,12-13,15,17H2,1H3.
What are the key properties of 3-[3-[benzyl(methyl)amino]propyl]-5-(4-chlorophenyl)-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione?
3-[3-[benzyl(methyl)amino]propyl]-5-(4-chlorophenyl)-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione has a molecular weight of 460.96 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[benzyl(methyl)amino]propyl]-5-(4-chlorophenyl)-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione is sourced from PubChem (CID 118724302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).