9-methoxy-4-[3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine

C24H28N2O3 — CID 45187175

IUPAC9-methoxy-4-[3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2cccnc2)cc2c1OCCN(CCC(C)c1ccc(C)o1)C2
InChIInChI=1S/C24H28N2O3/c1-17(22-7-6-18(2)29-22)8-10-26-11-12-28-24-21(16-26)13-20(14-23(24)27-3)19-5-4-9-25-15-19/h4-7,9,13-15,17H,8,10-12,16H2,1-3H3
InChIKeyHSKJKEVYUWMKKH-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.05
Rot. Bonds6

About 9-methoxy-4-[3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine

9-methoxy-4-[3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 45187175) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 9-methoxy-4-[3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name9-methoxy-4-[3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID45187175
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name9-methoxy-4-[3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2cccnc2)cc2c1OCCN(CCC(C)c1ccc(C)o1)C2
InChIInChI=1S/C24H28N2O3/c1-17(22-7-6-18(2)29-22)8-10-26-11-12-28-24-21(16-26)13-20(14-23(24)27-3)19-5-4-9-25-15-19/h4-7,9,13-15,17H,8,10-12,16H2,1-3H3
InChIKeyHSKJKEVYUWMKKH-UHFFFAOYSA-N
XLogP5.05
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-4-[3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 9-methoxy-4-[3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine (CID 45187175) is 9-methoxy-4-[3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 9-methoxy-4-[3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 9-methoxy-4-[3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-c2cccnc2)cc2c1OCCN(CCC(C)c1ccc(C)o1)C2.
What is the InChIKey of 9-methoxy-4-[3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is HSKJKEVYUWMKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-17(22-7-6-18(2)29-22)8-10-26-11-12-28-24-21(16-26)13-20(14-23(24)27-3)19-5-4-9-25-15-19/h4-7,9,13-15,17H,8,10-12,16H2,1-3H3.
What are the key properties of 9-methoxy-4-[3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine?
9-methoxy-4-[3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 392.50 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-4-[3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 45187175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).