7-methoxy-4-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one

C16H21NO3 — CID 82248208

IUPAC7-methoxy-4-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESCOc1ccc2c(c1)C(=O)C(CN1CCCC1)CCO2
InChIInChI=1S/C16H21NO3/c1-19-13-4-5-15-14(10-13)16(18)12(6-9-20-15)11-17-7-2-3-8-17/h4-5,10,12H,2-3,6-9,11H2,1H3
InChIKeyPTTWFJWNKIDDCF-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.37
Rot. Bonds3

About 7-methoxy-4-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one

7-methoxy-4-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one (PubChem CID 82248208) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 7-methoxy-4-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one.

Molecular Properties

Compound Name7-methoxy-4-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one
PubChem CID82248208
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name7-methoxy-4-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESCOc1ccc2c(c1)C(=O)C(CN1CCCC1)CCO2
InChIInChI=1S/C16H21NO3/c1-19-13-4-5-15-14(10-13)16(18)12(6-9-20-15)11-17-7-2-3-8-17/h4-5,10,12H,2-3,6-9,11H2,1H3
InChIKeyPTTWFJWNKIDDCF-UHFFFAOYSA-N
XLogP2.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one?
The IUPAC name of 7-methoxy-4-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one (CID 82248208) is 7-methoxy-4-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one.
What is the SMILES notation for 7-methoxy-4-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one?
The canonical SMILES for 7-methoxy-4-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one is COc1ccc2c(c1)C(=O)C(CN1CCCC1)CCO2.
What is the InChIKey of 7-methoxy-4-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one?
The InChIKey is PTTWFJWNKIDDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-19-13-4-5-15-14(10-13)16(18)12(6-9-20-15)11-17-7-2-3-8-17/h4-5,10,12H,2-3,6-9,11H2,1H3.
What are the key properties of 7-methoxy-4-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one?
7-methoxy-4-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one has a molecular weight of 275.35 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one is sourced from PubChem (CID 82248208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).