7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

C25H29N3O3 — CID 67178752

IUPAC7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCCCC3c3cccc4oncc34)cc2N1
InChIInChI=1S/C25H29N3O3/c29-25-12-10-18-9-11-19(16-22(18)27-25)30-15-4-3-14-28-13-2-1-7-23(28)20-6-5-8-24-21(20)17-26-31-24/h5-6,8-9,11,16-17,23H,1-4,7,10,12-15H2,(H,27,29)
InChIKeyOEAFOIGUSGACRA-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.10
Rot. Bonds7

About 7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 67178752) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID67178752
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCCCC3c3cccc4oncc34)cc2N1
InChIInChI=1S/C25H29N3O3/c29-25-12-10-18-9-11-19(16-22(18)27-25)30-15-4-3-14-28-13-2-1-7-23(28)20-6-5-8-24-21(20)17-26-31-24/h5-6,8-9,11,16-17,23H,1-4,7,10,12-15H2,(H,27,29)
InChIKeyOEAFOIGUSGACRA-UHFFFAOYSA-N
XLogP5.10
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 67178752) is 7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2ccc(OCCCCN3CCCCC3c3cccc4oncc34)cc2N1.
What is the InChIKey of 7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is OEAFOIGUSGACRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c29-25-12-10-18-9-11-19(16-22(18)27-25)30-15-4-3-14-28-13-2-1-7-23(28)20-6-5-8-24-21(20)17-26-31-24/h5-6,8-9,11,16-17,23H,1-4,7,10,12-15H2,(H,27,29).
What are the key properties of 7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 419.53 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 67178752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).