(1S,6S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide

C18H22N4O2 — CID 97257126

IUPAC(1S,6S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
SMILESCc1nc(CNC(=O)N2C[C@@H]3CCCC[C@@]32c2ccccc2)no1
InChIInChI=1S/C18H22N4O2/c1-13-20-16(21-24-13)11-19-17(23)22-12-15-9-5-6-10-18(15,22)14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-12H2,1H3,(H,19,23)/t15-,18+/m0/s1
InChIKeyUEHAQHYKCPYMFS-MAUKXSAKSA-N
MW326.40 g/mol
LogP2.99
Rot. Bonds3

About (1S,6S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide

(1S,6S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide (PubChem CID 97257126) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (1S,6S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide.

Molecular Properties

Compound Name(1S,6S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
PubChem CID97257126
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(1S,6S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
SMILESCc1nc(CNC(=O)N2C[C@@H]3CCCC[C@@]32c2ccccc2)no1
InChIInChI=1S/C18H22N4O2/c1-13-20-16(21-24-13)11-19-17(23)22-12-15-9-5-6-10-18(15,22)14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-12H2,1H3,(H,19,23)/t15-,18+/m0/s1
InChIKeyUEHAQHYKCPYMFS-MAUKXSAKSA-N
XLogP2.99
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide?
The IUPAC name of (1S,6S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide (CID 97257126) is (1S,6S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide.
What is the SMILES notation for (1S,6S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide?
The canonical SMILES for (1S,6S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide is Cc1nc(CNC(=O)N2C[C@@H]3CCCC[C@@]32c2ccccc2)no1.
What is the InChIKey of (1S,6S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide?
The InChIKey is UEHAQHYKCPYMFS-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-20-16(21-24-13)11-19-17(23)22-12-15-9-5-6-10-18(15,22)14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-12H2,1H3,(H,19,23)/t15-,18+/m0/s1.
What are the key properties of (1S,6S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide?
(1S,6S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide is sourced from PubChem (CID 97257126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).