6-tert-butyl-3-[4-[[4-(6-tert-butyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl)phenyl]methyl]phenyl]-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine

C37H54N2O2 — CID 140712468

IUPAC6-tert-butyl-3-[4-[[4-(6-tert-butyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl)phenyl]methyl]phenyl]-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
SMILESCC(C)(C)C1CCC2OCN(c3ccc(Cc4ccc(N5COC6CCC(C(C)(C)C)CC6C5)cc4)cc3)CC2C1
InChIInChI=1S/C37H54N2O2/c1-36(2,3)30-11-17-34-28(20-30)22-38(24-40-34)32-13-7-26(8-14-32)19-27-9-15-33(16-10-27)39-23-29-21-31(37(4,5)6)12-18-35(29)41-25-39/h7-10,13-16,28-31,34-35H,11-12,17-25H2,1-6H3
InChIKeyUVFYHJHVPZSNSD-UHFFFAOYSA-N
MW558.85 g/mol
LogP8.53
Rot. Bonds4

About 6-tert-butyl-3-[4-[[4-(6-tert-butyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl)phenyl]methyl]phenyl]-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine

6-tert-butyl-3-[4-[[4-(6-tert-butyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl)phenyl]methyl]phenyl]-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine (PubChem CID 140712468) has the molecular formula C37H54N2O2 and a molecular weight of 558.85 g/mol. Its IUPAC name is 6-tert-butyl-3-[4-[[4-(6-tert-butyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl)phenyl]methyl]phenyl]-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine.

Molecular Properties

Compound Name6-tert-butyl-3-[4-[[4-(6-tert-butyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl)phenyl]methyl]phenyl]-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
PubChem CID140712468
Molecular FormulaC37H54N2O2
Molecular Weight558.85 g/mol
Exact Mass558.42
IUPAC Name6-tert-butyl-3-[4-[[4-(6-tert-butyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl)phenyl]methyl]phenyl]-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
SMILESCC(C)(C)C1CCC2OCN(c3ccc(Cc4ccc(N5COC6CCC(C(C)(C)C)CC6C5)cc4)cc3)CC2C1
InChIInChI=1S/C37H54N2O2/c1-36(2,3)30-11-17-34-28(20-30)22-38(24-40-34)32-13-7-26(8-14-32)19-27-9-15-33(16-10-27)39-23-29-21-31(37(4,5)6)12-18-35(29)41-25-39/h7-10,13-16,28-31,34-35H,11-12,17-25H2,1-6H3
InChIKeyUVFYHJHVPZSNSD-UHFFFAOYSA-N
XLogP8.53
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.85
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Analyze 6-tert-butyl-3-[4-[[4-(6-tert-butyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl)phenyl]methyl]phenyl]-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[4-[[4-(6-tert-butyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl)phenyl]methyl]phenyl]-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
The IUPAC name of 6-tert-butyl-3-[4-[[4-(6-tert-butyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl)phenyl]methyl]phenyl]-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine (CID 140712468) is 6-tert-butyl-3-[4-[[4-(6-tert-butyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl)phenyl]methyl]phenyl]-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine.
What is the SMILES notation for 6-tert-butyl-3-[4-[[4-(6-tert-butyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl)phenyl]methyl]phenyl]-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
The canonical SMILES for 6-tert-butyl-3-[4-[[4-(6-tert-butyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl)phenyl]methyl]phenyl]-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine is CC(C)(C)C1CCC2OCN(c3ccc(Cc4ccc(N5COC6CCC(C(C)(C)C)CC6C5)cc4)cc3)CC2C1.
What is the InChIKey of 6-tert-butyl-3-[4-[[4-(6-tert-butyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl)phenyl]methyl]phenyl]-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
The InChIKey is UVFYHJHVPZSNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N2O2/c1-36(2,3)30-11-17-34-28(20-30)22-38(24-40-34)32-13-7-26(8-14-32)19-27-9-15-33(16-10-27)39-23-29-21-31(37(4,5)6)12-18-35(29)41-25-39/h7-10,13-16,28-31,34-35H,11-12,17-25H2,1-6H3.
What are the key properties of 6-tert-butyl-3-[4-[[4-(6-tert-butyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl)phenyl]methyl]phenyl]-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
6-tert-butyl-3-[4-[[4-(6-tert-butyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl)phenyl]methyl]phenyl]-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine has a molecular weight of 558.85 g/mol, XLogP of 8.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[4-[[4-(6-tert-butyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-3-yl)phenyl]methyl]phenyl]-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine is sourced from PubChem (CID 140712468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).