(4aS,9aS)-3-phenyl-4a,9-bis(prop-2-enyl)-4,9a-dihydrooxazino[6,5-b]indole

C22H22N2O — CID 102447591

IUPAC(4aS,9aS)-3-phenyl-4a,9-bis(prop-2-enyl)-4,9a-dihydrooxazino[6,5-b]indole
SMILESC=CCN1c2ccccc2[C@]2(CC=C)CC(c3ccccc3)=NO[C@H]12
InChIInChI=1S/C22H22N2O/c1-3-14-22-16-19(17-10-6-5-7-11-17)23-25-21(22)24(15-4-2)20-13-9-8-12-18(20)22/h3-13,21H,1-2,14-16H2/t21-,22-/m0/s1
InChIKeyWTRIZMCKEQMSNF-VXKWHMMOSA-N
MW330.43 g/mol
LogP4.66
Rot. Bonds5

About (4aS,9aS)-3-phenyl-4a,9-bis(prop-2-enyl)-4,9a-dihydrooxazino[6,5-b]indole

(4aS,9aS)-3-phenyl-4a,9-bis(prop-2-enyl)-4,9a-dihydrooxazino[6,5-b]indole (PubChem CID 102447591) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is (4aS,9aS)-3-phenyl-4a,9-bis(prop-2-enyl)-4,9a-dihydrooxazino[6,5-b]indole.

Molecular Properties

Compound Name(4aS,9aS)-3-phenyl-4a,9-bis(prop-2-enyl)-4,9a-dihydrooxazino[6,5-b]indole
PubChem CID102447591
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name(4aS,9aS)-3-phenyl-4a,9-bis(prop-2-enyl)-4,9a-dihydrooxazino[6,5-b]indole
SMILESC=CCN1c2ccccc2[C@]2(CC=C)CC(c3ccccc3)=NO[C@H]12
InChIInChI=1S/C22H22N2O/c1-3-14-22-16-19(17-10-6-5-7-11-17)23-25-21(22)24(15-4-2)20-13-9-8-12-18(20)22/h3-13,21H,1-2,14-16H2/t21-,22-/m0/s1
InChIKeyWTRIZMCKEQMSNF-VXKWHMMOSA-N
XLogP4.66
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-3-phenyl-4a,9-bis(prop-2-enyl)-4,9a-dihydrooxazino[6,5-b]indole?
The IUPAC name of (4aS,9aS)-3-phenyl-4a,9-bis(prop-2-enyl)-4,9a-dihydrooxazino[6,5-b]indole (CID 102447591) is (4aS,9aS)-3-phenyl-4a,9-bis(prop-2-enyl)-4,9a-dihydrooxazino[6,5-b]indole.
What is the SMILES notation for (4aS,9aS)-3-phenyl-4a,9-bis(prop-2-enyl)-4,9a-dihydrooxazino[6,5-b]indole?
The canonical SMILES for (4aS,9aS)-3-phenyl-4a,9-bis(prop-2-enyl)-4,9a-dihydrooxazino[6,5-b]indole is C=CCN1c2ccccc2[C@]2(CC=C)CC(c3ccccc3)=NO[C@H]12.
What is the InChIKey of (4aS,9aS)-3-phenyl-4a,9-bis(prop-2-enyl)-4,9a-dihydrooxazino[6,5-b]indole?
The InChIKey is WTRIZMCKEQMSNF-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H22N2O/c1-3-14-22-16-19(17-10-6-5-7-11-17)23-25-21(22)24(15-4-2)20-13-9-8-12-18(20)22/h3-13,21H,1-2,14-16H2/t21-,22-/m0/s1.
What are the key properties of (4aS,9aS)-3-phenyl-4a,9-bis(prop-2-enyl)-4,9a-dihydrooxazino[6,5-b]indole?
(4aS,9aS)-3-phenyl-4a,9-bis(prop-2-enyl)-4,9a-dihydrooxazino[6,5-b]indole has a molecular weight of 330.43 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-3-phenyl-4a,9-bis(prop-2-enyl)-4,9a-dihydrooxazino[6,5-b]indole is sourced from PubChem (CID 102447591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).