3-hexa-2,4-dien-3-yl-6-[10-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-4-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazine

C38H42N2O2 — CID 123875980

IUPAC3-hexa-2,4-dien-3-yl-6-[10-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-4-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazine
SMILESCC=CC(=CC)N1COc2ccc(C3CC4C(C3)C3CCC4C3c3ccc4c(c3)CN(c3ccccc3)CO4)cc2C1
InChIInChI=1S/C38H42N2O2/c1-3-8-30(4-2)39-21-28-17-25(11-15-36(28)41-23-39)27-19-34-32-13-14-33(35(34)20-27)38(32)26-12-16-37-29(18-26)22-40(24-42-37)31-9-6-5-7-10-31/h3-12,15-18,27,32-35,38H,13-14,19-24H2,1-2H3
InChIKeyCVCYLYVMIMYXQT-UHFFFAOYSA-N
MW558.77 g/mol
LogP8.61
Rot. Bonds5

About 3-hexa-2,4-dien-3-yl-6-[10-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-4-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazine

3-hexa-2,4-dien-3-yl-6-[10-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-4-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 123875980) has the molecular formula C38H42N2O2 and a molecular weight of 558.77 g/mol. Its IUPAC name is 3-hexa-2,4-dien-3-yl-6-[10-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-4-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-hexa-2,4-dien-3-yl-6-[10-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-4-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID123875980
Molecular FormulaC38H42N2O2
Molecular Weight558.77 g/mol
Exact Mass558.32
IUPAC Name3-hexa-2,4-dien-3-yl-6-[10-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-4-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazine
SMILESCC=CC(=CC)N1COc2ccc(C3CC4C(C3)C3CCC4C3c3ccc4c(c3)CN(c3ccccc3)CO4)cc2C1
InChIInChI=1S/C38H42N2O2/c1-3-8-30(4-2)39-21-28-17-25(11-15-36(28)41-23-39)27-19-34-32-13-14-33(35(34)20-27)38(32)26-12-16-37-29(18-26)22-40(24-42-37)31-9-6-5-7-10-31/h3-12,15-18,27,32-35,38H,13-14,19-24H2,1-2H3
InChIKeyCVCYLYVMIMYXQT-UHFFFAOYSA-N
XLogP8.61
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.77
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-hexa-2,4-dien-3-yl-6-[10-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-4-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazine with MolForge

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Launch Full Analysis

Related Compounds

6,6'-Methylenebis(3-phenyl-3,4-dihydro-2H-1,3-benzoxazine)
CID 20582009
2H-1,3-Benzoxazine, 6,6'-(1-methylethylidene)bis[3,4-dihydro-3-phenyl-
CID 11037911
4,4'-Bis(2h-benzo[e][1,3]oxazin-3(4h)-yl)-1,1'-biphenyl
CID 21359080
3,3'-[Methylenedi(4,1-phenylene)]bis(3,4-dihydro-2H-1,3-benzoxazine)
CID 58526203
Bis(4-(8-allyl-2h-benzo[e][1,3]oxazin-3(4h)-yl)phenyl)methane
CID 101895051
6,6'-[Bis(trifluoromethyl)methylene]bis(3-phenyl-3,4-dihydro-2H-1,3-benzooxazine)
CID 57684149
3-(4-Tert-butylphenyl)-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2-methylpropyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 58372156
3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 58385632
3-[4-(1,1,3,3,5,5,7,7,8,8-Decafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 58385634
6-[1,1,1,3,3,3-Hexafluoro-2-[3-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazine
CID 58385639
3-Phenyl-6-[1,2,2,2-tetrafluoro-1-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethyl]-2,4-dihydro-1,3-benzoxazine
CID 58427658
6-[1,1,1,3,3,3-Hexafluoro-2-[3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine
CID 59742414

Frequently Asked Questions

What is the IUPAC name of 3-hexa-2,4-dien-3-yl-6-[10-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-4-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-hexa-2,4-dien-3-yl-6-[10-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-4-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazine (CID 123875980) is 3-hexa-2,4-dien-3-yl-6-[10-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-4-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-hexa-2,4-dien-3-yl-6-[10-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-4-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-hexa-2,4-dien-3-yl-6-[10-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-4-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazine is CC=CC(=CC)N1COc2ccc(C3CC4C(C3)C3CCC4C3c3ccc4c(c3)CN(c3ccccc3)CO4)cc2C1.
What is the InChIKey of 3-hexa-2,4-dien-3-yl-6-[10-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-4-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is CVCYLYVMIMYXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O2/c1-3-8-30(4-2)39-21-28-17-25(11-15-36(28)41-23-39)27-19-34-32-13-14-33(35(34)20-27)38(32)26-12-16-37-29(18-26)22-40(24-42-37)31-9-6-5-7-10-31/h3-12,15-18,27,32-35,38H,13-14,19-24H2,1-2H3.
What are the key properties of 3-hexa-2,4-dien-3-yl-6-[10-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-4-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazine?
3-hexa-2,4-dien-3-yl-6-[10-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-4-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 558.77 g/mol, XLogP of 8.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexa-2,4-dien-3-yl-6-[10-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-4-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 123875980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).