6-chloro-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-2,3-dihydro-1,4-benzoxazepin-5-one

C18H19ClN2O4 — CID 86723793

IUPAC6-chloro-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1ccc2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CCO2
InChIInChI=1S/C18H19ClN2O4/c1-10-8-11(2)20-17(22)12(10)9-21-6-7-25-13-4-5-14(24-3)16(19)15(13)18(21)23/h4-5,8H,6-7,9H2,1-3H3,(H,20,22)
InChIKeyMGZRVQYOZMPOSS-UHFFFAOYSA-N
MW362.81 g/mol
LogP2.69
Rot. Bonds3

About 6-chloro-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-2,3-dihydro-1,4-benzoxazepin-5-one

6-chloro-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 86723793) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is 6-chloro-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name6-chloro-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID86723793
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name6-chloro-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1ccc2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CCO2
InChIInChI=1S/C18H19ClN2O4/c1-10-8-11(2)20-17(22)12(10)9-21-6-7-25-13-4-5-14(24-3)16(19)15(13)18(21)23/h4-5,8H,6-7,9H2,1-3H3,(H,20,22)
InChIKeyMGZRVQYOZMPOSS-UHFFFAOYSA-N
XLogP2.69
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 6-chloro-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-2,3-dihydro-1,4-benzoxazepin-5-one (CID 86723793) is 6-chloro-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 6-chloro-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 6-chloro-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-2,3-dihydro-1,4-benzoxazepin-5-one is COc1ccc2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CCO2.
What is the InChIKey of 6-chloro-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is MGZRVQYOZMPOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-10-8-11(2)20-17(22)12(10)9-21-6-7-25-13-4-5-14(24-3)16(19)15(13)18(21)23/h4-5,8H,6-7,9H2,1-3H3,(H,20,22).
What are the key properties of 6-chloro-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-2,3-dihydro-1,4-benzoxazepin-5-one?
6-chloro-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 362.81 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methoxy-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 86723793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).