[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

C19H18N4O5 — CID 16592648

IUPAC[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESO=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)Nc1ccon1
InChIInChI=1S/C19H18N4O5/c24-17(21-15-7-9-28-22-15)11-27-19(26)12-5-6-13-14(10-12)20-16-4-2-1-3-8-23(16)18(13)25/h5-7,9-10H,1-4,8,11H2,(H,21,22,24)
InChIKeyHIJJTAWDXMPUSV-UHFFFAOYSA-N
MW382.38 g/mol
LogP1.91
Rot. Bonds4

About [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (PubChem CID 16592648) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
PubChem CID16592648
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESO=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)Nc1ccon1
InChIInChI=1S/C19H18N4O5/c24-17(21-15-7-9-28-22-15)11-27-19(26)12-5-6-13-14(10-12)20-16-4-2-1-3-8-23(16)18(13)25/h5-7,9-10H,1-4,8,11H2,(H,21,22,24)
InChIKeyHIJJTAWDXMPUSV-UHFFFAOYSA-N
XLogP1.91
TPSA116.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644751
[2-(tert-butylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645249
[2-(methylcarbamoylamino)-2-oxoethyl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 9124251
[2-(cyclohexylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644758
[2-(cyclopentylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644754
[2-oxo-2-(pentan-3-ylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645254
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645247
[2-(cyclohexylmethylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2161566
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 9124292
[2-(4-methylsulfonylanilino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 16577478
(2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644763
[2-(4-bromoanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2539050

Frequently Asked Questions

What is the IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (CID 16592648) is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The canonical SMILES for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)Nc1ccon1.
What is the InChIKey of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The InChIKey is HIJJTAWDXMPUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5/c24-17(21-15-7-9-28-22-15)11-27-19(26)12-5-6-13-14(10-12)20-16-4-2-1-3-8-23(16)18(13)25/h5-7,9-10H,1-4,8,11H2,(H,21,22,24).
What are the key properties of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 382.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 16592648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).