N-(2-methoxyethyl)-N'-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)propanediamide

C19H24N4O4 — CID 20890280

IUPACN-(2-methoxyethyl)-N'-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)propanediamide
SMILESCOCCNC(=O)CC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIInChI=1S/C19H24N4O4/c1-27-10-8-20-17(24)12-18(25)21-13-6-7-15-14(11-13)19(26)23-9-4-2-3-5-16(23)22-15/h6-7,11H,2-5,8-10,12H2,1H3,(H,20,24)(H,21,25)
InChIKeyMTDHHRMRTNTLKO-UHFFFAOYSA-N
MW372.43 g/mol
LogP1.21
Rot. Bonds6

About N-(2-methoxyethyl)-N'-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)propanediamide

N-(2-methoxyethyl)-N'-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)propanediamide (PubChem CID 20890280) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N'-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)propanediamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N'-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)propanediamide
PubChem CID20890280
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC NameN-(2-methoxyethyl)-N'-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)propanediamide
SMILESCOCCNC(=O)CC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIInChI=1S/C19H24N4O4/c1-27-10-8-20-17(24)12-18(25)21-13-6-7-15-14(11-13)19(26)23-9-4-2-3-5-16(23)22-15/h6-7,11H,2-5,8-10,12H2,1H3,(H,20,24)(H,21,25)
InChIKeyMTDHHRMRTNTLKO-UHFFFAOYSA-N
XLogP1.21
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)benzamide
CID 46261345
3,4,5-trimethoxy-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide
CID 46261313
2-methoxy-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide
CID 24748020
3-methoxy-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide
CID 24747964
N-(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)octanamide
CID 43072188
2-ethoxy-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide
CID 46261327
5-bromo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)furan-2-carboxamide
CID 4259168
N-[2-(2-methoxyphenoxy)ethyl]-2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxy]acetamide
CID 71691866
1-[(2,5-dimethoxyphenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea
CID 4063066
1-[(4-chlorophenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea
CID 46257719
1-[2-(3-methylphenyl)ethyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea
CID 4063139
N'-(2,4-dimethoxyphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide
CID 23602329

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N'-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)propanediamide?
The IUPAC name of N-(2-methoxyethyl)-N'-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)propanediamide (CID 20890280) is N-(2-methoxyethyl)-N'-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)propanediamide.
What is the SMILES notation for N-(2-methoxyethyl)-N'-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)propanediamide?
The canonical SMILES for N-(2-methoxyethyl)-N'-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)propanediamide is COCCNC(=O)CC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3.
What is the InChIKey of N-(2-methoxyethyl)-N'-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)propanediamide?
The InChIKey is MTDHHRMRTNTLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-27-10-8-20-17(24)12-18(25)21-13-6-7-15-14(11-13)19(26)23-9-4-2-3-5-16(23)22-15/h6-7,11H,2-5,8-10,12H2,1H3,(H,20,24)(H,21,25).
What are the key properties of N-(2-methoxyethyl)-N'-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)propanediamide?
N-(2-methoxyethyl)-N'-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)propanediamide has a molecular weight of 372.43 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N'-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)propanediamide is sourced from PubChem (CID 20890280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).