6-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]-1-methylquinolin-2-one

C25H24N2O2 — CID 68511917

IUPAC6-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]-1-methylquinolin-2-one
SMILESCn1c(=O)ccc2cc(COc3ccc4c(c3)CCN(C3=CC=C3)CC4)ccc21
InChIInChI=1S/C25H24N2O2/c1-26-24-9-5-18(15-21(24)7-10-25(26)28)17-29-23-8-6-19-11-13-27(22-3-2-4-22)14-12-20(19)16-23/h2-10,15-16H,11-14,17H2,1H3
InChIKeyNKXCTWCMHSDNGA-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.97
Rot. Bonds4

About 6-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]-1-methylquinolin-2-one

6-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]-1-methylquinolin-2-one (PubChem CID 68511917) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 6-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]-1-methylquinolin-2-one.

Molecular Properties

Compound Name6-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]-1-methylquinolin-2-one
PubChem CID68511917
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Name6-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]-1-methylquinolin-2-one
SMILESCn1c(=O)ccc2cc(COc3ccc4c(c3)CCN(C3=CC=C3)CC4)ccc21
InChIInChI=1S/C25H24N2O2/c1-26-24-9-5-18(15-21(24)7-10-25(26)28)17-29-23-8-6-19-11-13-27(22-3-2-4-22)14-12-20(19)16-23/h2-10,15-16H,11-14,17H2,1H3
InChIKeyNKXCTWCMHSDNGA-UHFFFAOYSA-N
XLogP3.97
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]-1-methylquinolin-2-one?
The IUPAC name of 6-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]-1-methylquinolin-2-one (CID 68511917) is 6-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]-1-methylquinolin-2-one.
What is the SMILES notation for 6-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]-1-methylquinolin-2-one?
The canonical SMILES for 6-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]-1-methylquinolin-2-one is Cn1c(=O)ccc2cc(COc3ccc4c(c3)CCN(C3=CC=C3)CC4)ccc21.
What is the InChIKey of 6-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]-1-methylquinolin-2-one?
The InChIKey is NKXCTWCMHSDNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-26-24-9-5-18(15-21(24)7-10-25(26)28)17-29-23-8-6-19-11-13-27(22-3-2-4-22)14-12-20(19)16-23/h2-10,15-16H,11-14,17H2,1H3.
What are the key properties of 6-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]-1-methylquinolin-2-one?
6-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]-1-methylquinolin-2-one has a molecular weight of 384.48 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxymethyl]-1-methylquinolin-2-one is sourced from PubChem (CID 68511917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).