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

C27H26N2O3 — CID 118724301

IUPAC3-[3-[benzyl(methyl)amino]propyl]-5-phenyl-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione
SMILESCN(CCCn1c(=O)oc2cc3c(cc21)C(c1ccccc1)CC3=O)Cc1ccccc1
InChIInChI=1S/C27H26N2O3/c1-28(18-19-9-4-2-5-10-19)13-8-14-29-24-15-22-21(20-11-6-3-7-12-20)16-25(30)23(22)17-26(24)32-27(29)31/h2-7,9-12,15,17,21H,8,13-14,16,18H2,1H3
InChIKeySRRZCSAXSHSITO-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.83
Rot. Bonds7

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

3-[3-[benzyl(methyl)amino]propyl]-5-phenyl-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione (PubChem CID 118724301) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-[3-[benzyl(methyl)amino]propyl]-5-phenyl-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione.

Molecular Properties

Compound Name3-[3-[benzyl(methyl)amino]propyl]-5-phenyl-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione
PubChem CID118724301
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name3-[3-[benzyl(methyl)amino]propyl]-5-phenyl-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione
SMILESCN(CCCn1c(=O)oc2cc3c(cc21)C(c1ccccc1)CC3=O)Cc1ccccc1
InChIInChI=1S/C27H26N2O3/c1-28(18-19-9-4-2-5-10-19)13-8-14-29-24-15-22-21(20-11-6-3-7-12-20)16-25(30)23(22)17-26(24)32-27(29)31/h2-7,9-12,15,17,21H,8,13-14,16,18H2,1H3
InChIKeySRRZCSAXSHSITO-UHFFFAOYSA-N
XLogP4.83
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[benzyl(methyl)amino]propyl]-5-phenyl-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione?
The IUPAC name of 3-[3-[benzyl(methyl)amino]propyl]-5-phenyl-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione (CID 118724301) is 3-[3-[benzyl(methyl)amino]propyl]-5-phenyl-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione.
What is the SMILES notation for 3-[3-[benzyl(methyl)amino]propyl]-5-phenyl-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione?
The canonical SMILES for 3-[3-[benzyl(methyl)amino]propyl]-5-phenyl-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione is CN(CCCn1c(=O)oc2cc3c(cc21)C(c1ccccc1)CC3=O)Cc1ccccc1.
What is the InChIKey of 3-[3-[benzyl(methyl)amino]propyl]-5-phenyl-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione?
The InChIKey is SRRZCSAXSHSITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-28(18-19-9-4-2-5-10-19)13-8-14-29-24-15-22-21(20-11-6-3-7-12-20)16-25(30)23(22)17-26(24)32-27(29)31/h2-7,9-12,15,17,21H,8,13-14,16,18H2,1H3.
What are the key properties of 3-[3-[benzyl(methyl)amino]propyl]-5-phenyl-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione?
3-[3-[benzyl(methyl)amino]propyl]-5-phenyl-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione has a molecular weight of 426.52 g/mol, XLogP of 4.83, 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-phenyl-5,6-dihydrocyclopenta[f][1,3]benzoxazole-2,7-dione is sourced from PubChem (CID 118724301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).