(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone

C27H25N5O2 — CID 67116859

IUPAC(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CC[C@H]2CN(c3ccnc(-c4ccccc4)n3)[C@H]2C1
InChIInChI=1S/C27H25N5O2/c1-18-24(25(30-34-18)19-8-4-2-5-9-19)27(33)31-15-13-21-16-32(22(21)17-31)23-12-14-28-26(29-23)20-10-6-3-7-11-20/h2-12,14,21-22H,13,15-17H2,1H3/t21-,22-/m0/s1
InChIKeyGMXZJPCLCBRYSS-VXKWHMMOSA-N
MW451.53 g/mol
LogP4.46
Rot. Bonds4

About (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone

(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone (PubChem CID 67116859) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone.

Molecular Properties

Compound Name(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
PubChem CID67116859
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CC[C@H]2CN(c3ccnc(-c4ccccc4)n3)[C@H]2C1
InChIInChI=1S/C27H25N5O2/c1-18-24(25(30-34-18)19-8-4-2-5-9-19)27(33)31-15-13-21-16-32(22(21)17-31)23-12-14-28-26(29-23)20-10-6-3-7-11-20/h2-12,14,21-22H,13,15-17H2,1H3/t21-,22-/m0/s1
InChIKeyGMXZJPCLCBRYSS-VXKWHMMOSA-N
XLogP4.46
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
The IUPAC name of (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone (CID 67116859) is (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone.
What is the SMILES notation for (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
The canonical SMILES for (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone is Cc1onc(-c2ccccc2)c1C(=O)N1CC[C@H]2CN(c3ccnc(-c4ccccc4)n3)[C@H]2C1.
What is the InChIKey of (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
The InChIKey is GMXZJPCLCBRYSS-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-18-24(25(30-34-18)19-8-4-2-5-9-19)27(33)31-15-13-21-16-32(22(21)17-31)23-12-14-28-26(29-23)20-10-6-3-7-11-20/h2-12,14,21-22H,13,15-17H2,1H3/t21-,22-/m0/s1.
What are the key properties of (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone has a molecular weight of 451.53 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone is sourced from PubChem (CID 67116859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).