(5-methoxycarbonylfuran-2-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

C21H20N2O6 — CID 2647929

IUPAC(5-methoxycarbonylfuran-2-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)o1
InChIInChI=1S/C21H20N2O6/c1-27-21(26)17-9-7-14(29-17)12-28-20(25)13-6-8-15-16(11-13)22-18-5-3-2-4-10-23(18)19(15)24/h6-9,11H,2-5,10,12H2,1H3
InChIKeyVGBUQAATXOBPJX-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.86
Rot. Bonds4

About (5-methoxycarbonylfuran-2-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

(5-methoxycarbonylfuran-2-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (PubChem CID 2647929) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is (5-methoxycarbonylfuran-2-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Name(5-methoxycarbonylfuran-2-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
PubChem CID2647929
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name(5-methoxycarbonylfuran-2-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)o1
InChIInChI=1S/C21H20N2O6/c1-27-21(26)17-9-7-14(29-17)12-28-20(25)13-6-8-15-16(11-13)22-18-5-3-2-4-10-23(18)19(15)24/h6-9,11H,2-5,10,12H2,1H3
InChIKeyVGBUQAATXOBPJX-UHFFFAOYSA-N
XLogP2.86
TPSA100.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-methoxycarbonylfuran-2-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The IUPAC name of (5-methoxycarbonylfuran-2-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (CID 2647929) is (5-methoxycarbonylfuran-2-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for (5-methoxycarbonylfuran-2-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The canonical SMILES for (5-methoxycarbonylfuran-2-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is COC(=O)c1ccc(COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)o1.
What is the InChIKey of (5-methoxycarbonylfuran-2-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The InChIKey is VGBUQAATXOBPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-27-21(26)17-9-7-14(29-17)12-28-20(25)13-6-8-15-16(11-13)22-18-5-3-2-4-10-23(18)19(15)24/h6-9,11H,2-5,10,12H2,1H3.
What are the key properties of (5-methoxycarbonylfuran-2-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
(5-methoxycarbonylfuran-2-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxycarbonylfuran-2-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 2647929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).