acetylene;tert-butyl 2-(4-hydroxy-2-oxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-1-yl)acetate;ethane

C19H28N2O4 — CID 176975507

IUPACacetylene;tert-butyl 2-(4-hydroxy-2-oxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-1-yl)acetate;ethane
SMILESC#C.CC.CC(C)(C)OC(=O)CN1C(=O)CC(O)Cc2cnccc21
InChIInChI=1S/C15H20N2O4.C2H6.C2H2/c1-15(2,3)21-14(20)9-17-12-4-5-16-8-10(12)6-11(18)7-13(17)19;2*1-2/h4-5,8,11,18H,6-7,9H2,1-3H3;1-2H3;1-2H
InChIKeyQJJQAFKTZFUDEJ-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.34
Rot. Bonds2

About acetylene;tert-butyl 2-(4-hydroxy-2-oxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-1-yl)acetate;ethane

acetylene;tert-butyl 2-(4-hydroxy-2-oxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-1-yl)acetate;ethane (PubChem CID 176975507) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is acetylene;tert-butyl 2-(4-hydroxy-2-oxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-1-yl)acetate;ethane.

Molecular Properties

Compound Nameacetylene;tert-butyl 2-(4-hydroxy-2-oxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-1-yl)acetate;ethane
PubChem CID176975507
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Nameacetylene;tert-butyl 2-(4-hydroxy-2-oxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-1-yl)acetate;ethane
SMILESC#C.CC.CC(C)(C)OC(=O)CN1C(=O)CC(O)Cc2cnccc21
InChIInChI=1S/C15H20N2O4.C2H6.C2H2/c1-15(2,3)21-14(20)9-17-12-4-5-16-8-10(12)6-11(18)7-13(17)19;2*1-2/h4-5,8,11,18H,6-7,9H2,1-3H3;1-2H3;1-2H
InChIKeyQJJQAFKTZFUDEJ-UHFFFAOYSA-N
XLogP2.34
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;tert-butyl 2-(4-hydroxy-2-oxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-1-yl)acetate;ethane?
The IUPAC name of acetylene;tert-butyl 2-(4-hydroxy-2-oxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-1-yl)acetate;ethane (CID 176975507) is acetylene;tert-butyl 2-(4-hydroxy-2-oxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-1-yl)acetate;ethane.
What is the SMILES notation for acetylene;tert-butyl 2-(4-hydroxy-2-oxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-1-yl)acetate;ethane?
The canonical SMILES for acetylene;tert-butyl 2-(4-hydroxy-2-oxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-1-yl)acetate;ethane is C#C.CC.CC(C)(C)OC(=O)CN1C(=O)CC(O)Cc2cnccc21.
What is the InChIKey of acetylene;tert-butyl 2-(4-hydroxy-2-oxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-1-yl)acetate;ethane?
The InChIKey is QJJQAFKTZFUDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4.C2H6.C2H2/c1-15(2,3)21-14(20)9-17-12-4-5-16-8-10(12)6-11(18)7-13(17)19;2*1-2/h4-5,8,11,18H,6-7,9H2,1-3H3;1-2H3;1-2H.
What are the key properties of acetylene;tert-butyl 2-(4-hydroxy-2-oxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-1-yl)acetate;ethane?
acetylene;tert-butyl 2-(4-hydroxy-2-oxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-1-yl)acetate;ethane has a molecular weight of 348.44 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;tert-butyl 2-(4-hydroxy-2-oxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-1-yl)acetate;ethane is sourced from PubChem (CID 176975507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).