(5R)-5-[2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]-1-methylpiperidin-2-one

C19H23N3O4 — CID 96571221

IUPAC(5R)-5-[2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]-1-methylpiperidin-2-one
SMILESCOc1cc2c(cc1-c1nccn1[C@@H]1CCC(=O)N(C)C1)OCCCO2
InChIInChI=1S/C19H23N3O4/c1-21-12-13(4-5-18(21)23)22-7-6-20-19(22)14-10-16-17(11-15(14)24-2)26-9-3-8-25-16/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3/t13-/m1/s1
InChIKeyHMDNBGCBCWMGKD-CYBMUJFWSA-N
MW357.41 g/mol
LogP2.51
Rot. Bonds3

About (5R)-5-[2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]-1-methylpiperidin-2-one

(5R)-5-[2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]-1-methylpiperidin-2-one (PubChem CID 96571221) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is (5R)-5-[2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name(5R)-5-[2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]-1-methylpiperidin-2-one
PubChem CID96571221
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name(5R)-5-[2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]-1-methylpiperidin-2-one
SMILESCOc1cc2c(cc1-c1nccn1[C@@H]1CCC(=O)N(C)C1)OCCCO2
InChIInChI=1S/C19H23N3O4/c1-21-12-13(4-5-18(21)23)22-7-6-20-19(22)14-10-16-17(11-15(14)24-2)26-9-3-8-25-16/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3/t13-/m1/s1
InChIKeyHMDNBGCBCWMGKD-CYBMUJFWSA-N
XLogP2.51
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]-1-methylpiperidin-2-one?
The IUPAC name of (5R)-5-[2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]-1-methylpiperidin-2-one (CID 96571221) is (5R)-5-[2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]-1-methylpiperidin-2-one.
What is the SMILES notation for (5R)-5-[2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]-1-methylpiperidin-2-one?
The canonical SMILES for (5R)-5-[2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]-1-methylpiperidin-2-one is COc1cc2c(cc1-c1nccn1[C@@H]1CCC(=O)N(C)C1)OCCCO2.
What is the InChIKey of (5R)-5-[2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]-1-methylpiperidin-2-one?
The InChIKey is HMDNBGCBCWMGKD-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-21-12-13(4-5-18(21)23)22-7-6-20-19(22)14-10-16-17(11-15(14)24-2)26-9-3-8-25-16/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3/t13-/m1/s1.
What are the key properties of (5R)-5-[2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]-1-methylpiperidin-2-one?
(5R)-5-[2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]-1-methylpiperidin-2-one has a molecular weight of 357.41 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]-1-methylpiperidin-2-one is sourced from PubChem (CID 96571221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).