1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpyrrolidine-3-carboxamide

C25H31ClN2O3 — CID 58080400

IUPAC1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpyrrolidine-3-carboxamide
SMILESCCCN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C25H31ClN2O3/c1-2-10-28(17-20-14-22(26)24-23(15-20)30-12-6-13-31-24)25(29)21-9-11-27(18-21)16-19-7-4-3-5-8-19/h3-5,7-8,14-15,21H,2,6,9-13,16-18H2,1H3
InChIKeyBZPOQVDLQZKWIP-UHFFFAOYSA-N
MW442.99 g/mol
LogP4.76
Rot. Bonds7

About 1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpyrrolidine-3-carboxamide

1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpyrrolidine-3-carboxamide (PubChem CID 58080400) has the molecular formula C25H31ClN2O3 and a molecular weight of 442.99 g/mol. Its IUPAC name is 1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpyrrolidine-3-carboxamide
PubChem CID58080400
Molecular FormulaC25H31ClN2O3
Molecular Weight442.99 g/mol
Exact Mass442.20
IUPAC Name1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpyrrolidine-3-carboxamide
SMILESCCCN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C25H31ClN2O3/c1-2-10-28(17-20-14-22(26)24-23(15-20)30-12-6-13-31-24)25(29)21-9-11-27(18-21)16-19-7-4-3-5-8-19/h3-5,7-8,14-15,21H,2,6,9-13,16-18H2,1H3
InChIKeyBZPOQVDLQZKWIP-UHFFFAOYSA-N
XLogP4.76
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpyrrolidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpyrrolidine-3-carboxamide (CID 58080400) is 1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpyrrolidine-3-carboxamide is CCCN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpyrrolidine-3-carboxamide?
The InChIKey is BZPOQVDLQZKWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O3/c1-2-10-28(17-20-14-22(26)24-23(15-20)30-12-6-13-31-24)25(29)21-9-11-27(18-21)16-19-7-4-3-5-8-19/h3-5,7-8,14-15,21H,2,6,9-13,16-18H2,1H3.
What are the key properties of 1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpyrrolidine-3-carboxamide?
1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpyrrolidine-3-carboxamide has a molecular weight of 442.99 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpyrrolidine-3-carboxamide is sourced from PubChem (CID 58080400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).