(4aR)-9-tert-butyl-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine

C18H28N2O — CID 167219984

IUPAC(4aR)-9-tert-butyl-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine
SMILESCc1cc(C(C)(C)C)cc2c1N1CCN(C)C[C@@H]1COC2
InChIInChI=1S/C18H28N2O/c1-13-8-15(18(2,3)4)9-14-11-21-12-16-10-19(5)6-7-20(16)17(13)14/h8-9,16H,6-7,10-12H2,1-5H3/t16-/m1/s1
InChIKeyHXEZAMPNQOUWCM-MRXNPFEDSA-N
MW288.44 g/mol
LogP2.94
Rot. Bonds

About (4aR)-9-tert-butyl-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine

(4aR)-9-tert-butyl-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine (PubChem CID 167219984) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is (4aR)-9-tert-butyl-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine.

Molecular Properties

Compound Name(4aR)-9-tert-butyl-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine
PubChem CID167219984
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name(4aR)-9-tert-butyl-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine
SMILESCc1cc(C(C)(C)C)cc2c1N1CCN(C)C[C@@H]1COC2
InChIInChI=1S/C18H28N2O/c1-13-8-15(18(2,3)4)9-14-11-21-12-16-10-19(5)6-7-20(16)17(13)14/h8-9,16H,6-7,10-12H2,1-5H3/t16-/m1/s1
InChIKeyHXEZAMPNQOUWCM-MRXNPFEDSA-N
XLogP2.94
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR)-9-tert-butyl-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine?
The IUPAC name of (4aR)-9-tert-butyl-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine (CID 167219984) is (4aR)-9-tert-butyl-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine.
What is the SMILES notation for (4aR)-9-tert-butyl-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine?
The canonical SMILES for (4aR)-9-tert-butyl-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine is Cc1cc(C(C)(C)C)cc2c1N1CCN(C)C[C@@H]1COC2.
What is the InChIKey of (4aR)-9-tert-butyl-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine?
The InChIKey is HXEZAMPNQOUWCM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28N2O/c1-13-8-15(18(2,3)4)9-14-11-21-12-16-10-19(5)6-7-20(16)17(13)14/h8-9,16H,6-7,10-12H2,1-5H3/t16-/m1/s1.
What are the key properties of (4aR)-9-tert-butyl-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine?
(4aR)-9-tert-butyl-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine has a molecular weight of 288.44 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-9-tert-butyl-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine is sourced from PubChem (CID 167219984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).