(5R)-5-[benzyl(butyl)amino]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one

C25H31ClN2O3 — CID 26402647

IUPAC(5R)-5-[benzyl(butyl)amino]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one
SMILESCCCCN(Cc1ccccc1)[C@@H]1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1
InChIInChI=1S/C25H31ClN2O3/c1-2-3-12-27(16-19-7-5-4-6-8-19)21-9-10-25(29)28(13-11-21)17-20-14-23-24(15-22(20)26)31-18-30-23/h4-8,14-15,21H,2-3,9-13,16-18H2,1H3/t21-/m1/s1
InChIKeyADMQXZZCTJVENH-OAQYLSRUSA-N
MW442.99 g/mol
LogP5.25
Rot. Bonds8

About (5R)-5-[benzyl(butyl)amino]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one

(5R)-5-[benzyl(butyl)amino]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one (PubChem CID 26402647) has the molecular formula C25H31ClN2O3 and a molecular weight of 442.99 g/mol. Its IUPAC name is (5R)-5-[benzyl(butyl)amino]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one.

Molecular Properties

Compound Name(5R)-5-[benzyl(butyl)amino]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one
PubChem CID26402647
Molecular FormulaC25H31ClN2O3
Molecular Weight442.99 g/mol
Exact Mass442.20
IUPAC Name(5R)-5-[benzyl(butyl)amino]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one
SMILESCCCCN(Cc1ccccc1)[C@@H]1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1
InChIInChI=1S/C25H31ClN2O3/c1-2-3-12-27(16-19-7-5-4-6-8-19)21-9-10-25(29)28(13-11-21)17-20-14-23-24(15-22(20)26)31-18-30-23/h4-8,14-15,21H,2-3,9-13,16-18H2,1H3/t21-/m1/s1
InChIKeyADMQXZZCTJVENH-OAQYLSRUSA-N
XLogP5.25
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.99
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[benzyl(butyl)amino]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one?
The IUPAC name of (5R)-5-[benzyl(butyl)amino]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one (CID 26402647) is (5R)-5-[benzyl(butyl)amino]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one.
What is the SMILES notation for (5R)-5-[benzyl(butyl)amino]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one?
The canonical SMILES for (5R)-5-[benzyl(butyl)amino]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one is CCCCN(Cc1ccccc1)[C@@H]1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1.
What is the InChIKey of (5R)-5-[benzyl(butyl)amino]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one?
The InChIKey is ADMQXZZCTJVENH-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31ClN2O3/c1-2-3-12-27(16-19-7-5-4-6-8-19)21-9-10-25(29)28(13-11-21)17-20-14-23-24(15-22(20)26)31-18-30-23/h4-8,14-15,21H,2-3,9-13,16-18H2,1H3/t21-/m1/s1.
What are the key properties of (5R)-5-[benzyl(butyl)amino]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one?
(5R)-5-[benzyl(butyl)amino]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one has a molecular weight of 442.99 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[benzyl(butyl)amino]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one is sourced from PubChem (CID 26402647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).