7,9-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-(oxolan-3-yloxy)-4,5-dihydro-3H-2-benzazepin-1-one

C22H24Cl2N2O4 — CID 123323849

IUPAC7,9-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-(oxolan-3-yloxy)-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCc1cc(C)c(CN2CCCc3cc(Cl)c(OC4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C22H24Cl2N2O4/c1-12-8-13(2)25-21(27)16(12)10-26-6-3-4-14-9-17(23)20(19(24)18(14)22(26)28)30-15-5-7-29-11-15/h8-9,15H,3-7,10-11H2,1-2H3,(H,25,27)
InChIKeyZOMCGCPMYLWWBR-UHFFFAOYSA-N
MW451.35 g/mol
LogP4.05
Rot. Bonds4

About 7,9-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-(oxolan-3-yloxy)-4,5-dihydro-3H-2-benzazepin-1-one

7,9-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-(oxolan-3-yloxy)-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 123323849) has the molecular formula C22H24Cl2N2O4 and a molecular weight of 451.35 g/mol. Its IUPAC name is 7,9-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-(oxolan-3-yloxy)-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name7,9-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-(oxolan-3-yloxy)-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID123323849
Molecular FormulaC22H24Cl2N2O4
Molecular Weight451.35 g/mol
Exact Mass450.11
IUPAC Name7,9-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-(oxolan-3-yloxy)-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCc1cc(C)c(CN2CCCc3cc(Cl)c(OC4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C22H24Cl2N2O4/c1-12-8-13(2)25-21(27)16(12)10-26-6-3-4-14-9-17(23)20(19(24)18(14)22(26)28)30-15-5-7-29-11-15/h8-9,15H,3-7,10-11H2,1-2H3,(H,25,27)
InChIKeyZOMCGCPMYLWWBR-UHFFFAOYSA-N
XLogP4.05
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7,9-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-(oxolan-3-yloxy)-4,5-dihydro-3H-2-benzazepin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,9-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-(oxolan-3-yloxy)-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 7,9-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-(oxolan-3-yloxy)-4,5-dihydro-3H-2-benzazepin-1-one (CID 123323849) is 7,9-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-(oxolan-3-yloxy)-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 7,9-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-(oxolan-3-yloxy)-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 7,9-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-(oxolan-3-yloxy)-4,5-dihydro-3H-2-benzazepin-1-one is Cc1cc(C)c(CN2CCCc3cc(Cl)c(OC4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1.
What is the InChIKey of 7,9-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-(oxolan-3-yloxy)-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is ZOMCGCPMYLWWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O4/c1-12-8-13(2)25-21(27)16(12)10-26-6-3-4-14-9-17(23)20(19(24)18(14)22(26)28)30-15-5-7-29-11-15/h8-9,15H,3-7,10-11H2,1-2H3,(H,25,27).
What are the key properties of 7,9-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-(oxolan-3-yloxy)-4,5-dihydro-3H-2-benzazepin-1-one?
7,9-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-(oxolan-3-yloxy)-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 451.35 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-(oxolan-3-yloxy)-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 123323849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).