[(6S,7S)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-phenylcyclohexane-1-carboxylate

C30H34N2O3 — CID 143894034

IUPAC[(6S,7S)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-phenylcyclohexane-1-carboxylate
SMILESO=C(O[C@H]1CC2CN(Cc3cc(-c4ccccc4)on3)CC[C@@H]21)C1(c2ccccc2)CCCCC1
InChIInChI=1S/C30H34N2O3/c33-29(30(15-8-3-9-16-30)24-12-6-2-7-13-24)34-28-18-23-20-32(17-14-26(23)28)21-25-19-27(35-31-25)22-10-4-1-5-11-22/h1-2,4-7,10-13,19,23,26,28H,3,8-9,14-18,20-21H2/t23?,26-,28-/m0/s1
InChIKeyRJWKSNUFBFGYDO-IYNMMGGUSA-N
MW470.61 g/mol
LogP6.00
Rot. Bonds6

About [(6S,7S)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-phenylcyclohexane-1-carboxylate

[(6S,7S)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-phenylcyclohexane-1-carboxylate (PubChem CID 143894034) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is [(6S,7S)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(6S,7S)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-phenylcyclohexane-1-carboxylate
PubChem CID143894034
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Name[(6S,7S)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-phenylcyclohexane-1-carboxylate
SMILESO=C(O[C@H]1CC2CN(Cc3cc(-c4ccccc4)on3)CC[C@@H]21)C1(c2ccccc2)CCCCC1
InChIInChI=1S/C30H34N2O3/c33-29(30(15-8-3-9-16-30)24-12-6-2-7-13-24)34-28-18-23-20-32(17-14-26(23)28)21-25-19-27(35-31-25)22-10-4-1-5-11-22/h1-2,4-7,10-13,19,23,26,28H,3,8-9,14-18,20-21H2/t23?,26-,28-/m0/s1
InChIKeyRJWKSNUFBFGYDO-IYNMMGGUSA-N
XLogP6.00
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(6S,7S)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-phenylcyclohexane-1-carboxylate?
The IUPAC name of [(6S,7S)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-phenylcyclohexane-1-carboxylate (CID 143894034) is [(6S,7S)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for [(6S,7S)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-phenylcyclohexane-1-carboxylate?
The canonical SMILES for [(6S,7S)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-phenylcyclohexane-1-carboxylate is O=C(O[C@H]1CC2CN(Cc3cc(-c4ccccc4)on3)CC[C@@H]21)C1(c2ccccc2)CCCCC1.
What is the InChIKey of [(6S,7S)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-phenylcyclohexane-1-carboxylate?
The InChIKey is RJWKSNUFBFGYDO-IYNMMGGUSA-N. The full InChI is InChI=1S/C30H34N2O3/c33-29(30(15-8-3-9-16-30)24-12-6-2-7-13-24)34-28-18-23-20-32(17-14-26(23)28)21-25-19-27(35-31-25)22-10-4-1-5-11-22/h1-2,4-7,10-13,19,23,26,28H,3,8-9,14-18,20-21H2/t23?,26-,28-/m0/s1.
What are the key properties of [(6S,7S)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-phenylcyclohexane-1-carboxylate?
[(6S,7S)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-phenylcyclohexane-1-carboxylate has a molecular weight of 470.61 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 143894034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).