1-(2H-chromen-3-ylmethyl)-4-pyrrolidin-1-ylazepane

C20H28N2O — CID 136519669

IUPAC1-(2H-chromen-3-ylmethyl)-4-pyrrolidin-1-ylazepane
SMILESC1=C(CN2CCCC(N3CCCC3)CC2)COc2ccccc21
InChIInChI=1S/C20H28N2O/c1-2-8-20-18(6-1)14-17(16-23-20)15-21-10-5-7-19(9-13-21)22-11-3-4-12-22/h1-2,6,8,14,19H,3-5,7,9-13,15-16H2
InChIKeySYQJNGBULIRUIQ-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.41
Rot. Bonds3

About 1-(2H-chromen-3-ylmethyl)-4-pyrrolidin-1-ylazepane

1-(2H-chromen-3-ylmethyl)-4-pyrrolidin-1-ylazepane (PubChem CID 136519669) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-(2H-chromen-3-ylmethyl)-4-pyrrolidin-1-ylazepane.

Molecular Properties

Compound Name1-(2H-chromen-3-ylmethyl)-4-pyrrolidin-1-ylazepane
PubChem CID136519669
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name1-(2H-chromen-3-ylmethyl)-4-pyrrolidin-1-ylazepane
SMILESC1=C(CN2CCCC(N3CCCC3)CC2)COc2ccccc21
InChIInChI=1S/C20H28N2O/c1-2-8-20-18(6-1)14-17(16-23-20)15-21-10-5-7-19(9-13-21)22-11-3-4-12-22/h1-2,6,8,14,19H,3-5,7,9-13,15-16H2
InChIKeySYQJNGBULIRUIQ-UHFFFAOYSA-N
XLogP3.41
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2H-chromen-3-ylmethyl)-4-pyrrolidin-1-ylazepane?
The IUPAC name of 1-(2H-chromen-3-ylmethyl)-4-pyrrolidin-1-ylazepane (CID 136519669) is 1-(2H-chromen-3-ylmethyl)-4-pyrrolidin-1-ylazepane.
What is the SMILES notation for 1-(2H-chromen-3-ylmethyl)-4-pyrrolidin-1-ylazepane?
The canonical SMILES for 1-(2H-chromen-3-ylmethyl)-4-pyrrolidin-1-ylazepane is C1=C(CN2CCCC(N3CCCC3)CC2)COc2ccccc21.
What is the InChIKey of 1-(2H-chromen-3-ylmethyl)-4-pyrrolidin-1-ylazepane?
The InChIKey is SYQJNGBULIRUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-2-8-20-18(6-1)14-17(16-23-20)15-21-10-5-7-19(9-13-21)22-11-3-4-12-22/h1-2,6,8,14,19H,3-5,7,9-13,15-16H2.
What are the key properties of 1-(2H-chromen-3-ylmethyl)-4-pyrrolidin-1-ylazepane?
1-(2H-chromen-3-ylmethyl)-4-pyrrolidin-1-ylazepane has a molecular weight of 312.46 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-chromen-3-ylmethyl)-4-pyrrolidin-1-ylazepane is sourced from PubChem (CID 136519669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).