tert-butyl 5-methyl-4-(2-pyrazin-2-yloxyethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate

C24H32N4O4 — CID 58495045

IUPACtert-butyl 5-methyl-4-(2-pyrazin-2-yloxyethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
SMILESCc1c2c(cc3c1N(CCOc1cnccn1)CCO3)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C24H32N4O4/c1-17-19-6-10-28(23(29)32-24(2,3)4)9-5-18(19)15-20-22(17)27(11-13-30-20)12-14-31-21-16-25-7-8-26-21/h7-8,15-16H,5-6,9-14H2,1-4H3
InChIKeyCKZBYTACTLJZPO-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.40
Rot. Bonds4

About tert-butyl 5-methyl-4-(2-pyrazin-2-yloxyethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate

tert-butyl 5-methyl-4-(2-pyrazin-2-yloxyethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate (PubChem CID 58495045) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is tert-butyl 5-methyl-4-(2-pyrazin-2-yloxyethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-4-(2-pyrazin-2-yloxyethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
PubChem CID58495045
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Nametert-butyl 5-methyl-4-(2-pyrazin-2-yloxyethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
SMILESCc1c2c(cc3c1N(CCOc1cnccn1)CCO3)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C24H32N4O4/c1-17-19-6-10-28(23(29)32-24(2,3)4)9-5-18(19)15-20-22(17)27(11-13-30-20)12-14-31-21-16-25-7-8-26-21/h7-8,15-16H,5-6,9-14H2,1-4H3
InChIKeyCKZBYTACTLJZPO-UHFFFAOYSA-N
XLogP3.40
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-methyl-4-(2-pyrazin-2-yloxyethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-4-(2-pyrazin-2-yloxyethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The IUPAC name of tert-butyl 5-methyl-4-(2-pyrazin-2-yloxyethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate (CID 58495045) is tert-butyl 5-methyl-4-(2-pyrazin-2-yloxyethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-4-(2-pyrazin-2-yloxyethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-4-(2-pyrazin-2-yloxyethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate is Cc1c2c(cc3c1N(CCOc1cnccn1)CCO3)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 5-methyl-4-(2-pyrazin-2-yloxyethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The InChIKey is CKZBYTACTLJZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-17-19-6-10-28(23(29)32-24(2,3)4)9-5-18(19)15-20-22(17)27(11-13-30-20)12-14-31-21-16-25-7-8-26-21/h7-8,15-16H,5-6,9-14H2,1-4H3.
What are the key properties of tert-butyl 5-methyl-4-(2-pyrazin-2-yloxyethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
tert-butyl 5-methyl-4-(2-pyrazin-2-yloxyethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-4-(2-pyrazin-2-yloxyethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate is sourced from PubChem (CID 58495045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).