(7R)-2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

C20H21N5O3 — CID 136822761

IUPAC(7R)-2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCOc1ccccc1[C@@H]1CNC(=O)c2nc(-c3noc(C4CCC4)n3)[nH]c2C1
InChIInChI=1S/C20H21N5O3/c1-27-15-8-3-2-7-13(15)12-9-14-16(19(26)21-10-12)23-17(22-14)18-24-20(28-25-18)11-5-4-6-11/h2-3,7-8,11-12H,4-6,9-10H2,1H3,(H,21,26)(H,22,23)/t12-/m0/s1
InChIKeyVYORWYVLWRPZNT-LBPRGKRZSA-N
MW379.42 g/mol
LogP2.81
Rot. Bonds4

About (7R)-2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

(7R)-2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 136822761) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is (7R)-2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name(7R)-2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID136822761
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name(7R)-2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCOc1ccccc1[C@@H]1CNC(=O)c2nc(-c3noc(C4CCC4)n3)[nH]c2C1
InChIInChI=1S/C20H21N5O3/c1-27-15-8-3-2-7-13(15)12-9-14-16(19(26)21-10-12)23-17(22-14)18-24-20(28-25-18)11-5-4-6-11/h2-3,7-8,11-12H,4-6,9-10H2,1H3,(H,21,26)(H,22,23)/t12-/m0/s1
InChIKeyVYORWYVLWRPZNT-LBPRGKRZSA-N
XLogP2.81
TPSA105.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7R)-2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of (7R)-2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 136822761) is (7R)-2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for (7R)-2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for (7R)-2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is COc1ccccc1[C@@H]1CNC(=O)c2nc(-c3noc(C4CCC4)n3)[nH]c2C1.
What is the InChIKey of (7R)-2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is VYORWYVLWRPZNT-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-27-15-8-3-2-7-13(15)12-9-14-16(19(26)21-10-12)23-17(22-14)18-24-20(28-25-18)11-5-4-6-11/h2-3,7-8,11-12H,4-6,9-10H2,1H3,(H,21,26)(H,22,23)/t12-/m0/s1.
What are the key properties of (7R)-2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
(7R)-2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 379.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 136822761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).