6-[[7-[3-(3,5-dichlorophenyl)propanoyl]-7-azaspiro[3.5]nonan-2-yl]amino]-3H-1,3-benzoxazol-2-one

C24H25Cl2N3O3 — CID 90019702

IUPAC6-[[7-[3-(3,5-dichlorophenyl)propanoyl]-7-azaspiro[3.5]nonan-2-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESO=C(CCc1cc(Cl)cc(Cl)c1)N1CCC2(CC1)CC(Nc1ccc3[nH]c(=O)oc3c1)C2
InChIInChI=1S/C24H25Cl2N3O3/c25-16-9-15(10-17(26)11-16)1-4-22(30)29-7-5-24(6-8-29)13-19(14-24)27-18-2-3-20-21(12-18)32-23(31)28-20/h2-3,9-12,19,27H,1,4-8,13-14H2,(H,28,31)
InChIKeyOZEOFYOYWSWOOH-UHFFFAOYSA-N
MW474.39 g/mol
LogP5.24
Rot. Bonds5

About 6-[[7-[3-(3,5-dichlorophenyl)propanoyl]-7-azaspiro[3.5]nonan-2-yl]amino]-3H-1,3-benzoxazol-2-one

6-[[7-[3-(3,5-dichlorophenyl)propanoyl]-7-azaspiro[3.5]nonan-2-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 90019702) has the molecular formula C24H25Cl2N3O3 and a molecular weight of 474.39 g/mol. Its IUPAC name is 6-[[7-[3-(3,5-dichlorophenyl)propanoyl]-7-azaspiro[3.5]nonan-2-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[[7-[3-(3,5-dichlorophenyl)propanoyl]-7-azaspiro[3.5]nonan-2-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID90019702
Molecular FormulaC24H25Cl2N3O3
Molecular Weight474.39 g/mol
Exact Mass473.13
IUPAC Name6-[[7-[3-(3,5-dichlorophenyl)propanoyl]-7-azaspiro[3.5]nonan-2-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESO=C(CCc1cc(Cl)cc(Cl)c1)N1CCC2(CC1)CC(Nc1ccc3[nH]c(=O)oc3c1)C2
InChIInChI=1S/C24H25Cl2N3O3/c25-16-9-15(10-17(26)11-16)1-4-22(30)29-7-5-24(6-8-29)13-19(14-24)27-18-2-3-20-21(12-18)32-23(31)28-20/h2-3,9-12,19,27H,1,4-8,13-14H2,(H,28,31)
InChIKeyOZEOFYOYWSWOOH-UHFFFAOYSA-N
XLogP5.24
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.39
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[7-[3-(3,5-dichlorophenyl)propanoyl]-7-azaspiro[3.5]nonan-2-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[[7-[3-(3,5-dichlorophenyl)propanoyl]-7-azaspiro[3.5]nonan-2-yl]amino]-3H-1,3-benzoxazol-2-one (CID 90019702) is 6-[[7-[3-(3,5-dichlorophenyl)propanoyl]-7-azaspiro[3.5]nonan-2-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[[7-[3-(3,5-dichlorophenyl)propanoyl]-7-azaspiro[3.5]nonan-2-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[[7-[3-(3,5-dichlorophenyl)propanoyl]-7-azaspiro[3.5]nonan-2-yl]amino]-3H-1,3-benzoxazol-2-one is O=C(CCc1cc(Cl)cc(Cl)c1)N1CCC2(CC1)CC(Nc1ccc3[nH]c(=O)oc3c1)C2.
What is the InChIKey of 6-[[7-[3-(3,5-dichlorophenyl)propanoyl]-7-azaspiro[3.5]nonan-2-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is OZEOFYOYWSWOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O3/c25-16-9-15(10-17(26)11-16)1-4-22(30)29-7-5-24(6-8-29)13-19(14-24)27-18-2-3-20-21(12-18)32-23(31)28-20/h2-3,9-12,19,27H,1,4-8,13-14H2,(H,28,31).
What are the key properties of 6-[[7-[3-(3,5-dichlorophenyl)propanoyl]-7-azaspiro[3.5]nonan-2-yl]amino]-3H-1,3-benzoxazol-2-one?
6-[[7-[3-(3,5-dichlorophenyl)propanoyl]-7-azaspiro[3.5]nonan-2-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 474.39 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-[3-(3,5-dichlorophenyl)propanoyl]-7-azaspiro[3.5]nonan-2-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 90019702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).