N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobuta-1,2-diene-1-carboxamide

C33H35FN4O4 — CID 154683492

IUPACN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobuta-1,2-diene-1-carboxamide
SMILESO=C(C1=C=C(F)C1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2cnc(C3CCOCC3)o2)c1
InChIInChI=1S/C33H35FN4O4/c34-25-16-24(17-25)30(39)38(26-3-1-2-23(18-26)27-19-35-29(41-27)22-6-14-40-15-7-22)20-32-8-11-33(12-9-32,13-10-32)31-36-28(37-42-31)21-4-5-21/h1-3,18-19,21-22H,4-16,20H2
InChIKeyVASDGRYUMYQPCF-UHFFFAOYSA-N
MW570.67 g/mol
LogP6.90
Rot. Bonds8

About N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobuta-1,2-diene-1-carboxamide

N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobuta-1,2-diene-1-carboxamide (PubChem CID 154683492) has the molecular formula C33H35FN4O4 and a molecular weight of 570.67 g/mol. Its IUPAC name is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobuta-1,2-diene-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobuta-1,2-diene-1-carboxamide
PubChem CID154683492
Molecular FormulaC33H35FN4O4
Molecular Weight570.67 g/mol
Exact Mass570.26
IUPAC NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobuta-1,2-diene-1-carboxamide
SMILESO=C(C1=C=C(F)C1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2cnc(C3CCOCC3)o2)c1
InChIInChI=1S/C33H35FN4O4/c34-25-16-24(17-25)30(39)38(26-3-1-2-23(18-26)27-19-35-29(41-27)22-6-14-40-15-7-22)20-32-8-11-33(12-9-32,13-10-32)31-36-28(37-42-31)21-4-5-21/h1-3,18-19,21-22H,4-16,20H2
InChIKeyVASDGRYUMYQPCF-UHFFFAOYSA-N
XLogP6.90
TPSA94.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobuta-1,2-diene-1-carboxamide with MolForge

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Related Compounds

US11254663, Example 43
CID 154683003
US11254663, Example 41
CID 154683062
US11254663, Example 28
CID 155060478
US11254663, Example 44
CID 155060509
US11254663, Example 22
CID 155060678
US11254663, Example 24
CID 155060698
US11254663, Example 27
CID 155060727
US11254663, Example 21
CID 155063836
US11254663, Example 23
CID 155063837
US11254663, Example 38
CID 155063877
US11254663, Example 85
CID 155063996
US11254663, Example 42
CID 157582593

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobuta-1,2-diene-1-carboxamide?
The IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobuta-1,2-diene-1-carboxamide (CID 154683492) is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobuta-1,2-diene-1-carboxamide.
What is the SMILES notation for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobuta-1,2-diene-1-carboxamide?
The canonical SMILES for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobuta-1,2-diene-1-carboxamide is O=C(C1=C=C(F)C1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2cnc(C3CCOCC3)o2)c1.
What is the InChIKey of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobuta-1,2-diene-1-carboxamide?
The InChIKey is VASDGRYUMYQPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O4/c34-25-16-24(17-25)30(39)38(26-3-1-2-23(18-26)27-19-35-29(41-27)22-6-14-40-15-7-22)20-32-8-11-33(12-9-32,13-10-32)31-36-28(37-42-31)21-4-5-21/h1-3,18-19,21-22H,4-16,20H2.
What are the key properties of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobuta-1,2-diene-1-carboxamide?
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobuta-1,2-diene-1-carboxamide has a molecular weight of 570.67 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclobuta-1,2-diene-1-carboxamide is sourced from PubChem (CID 154683492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).