N-[2-(2-methoxyphenoxy)ethyl]-2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxy]acetamide

C24H27N3O5 — CID 71691866

IUPACN-[2-(2-methoxyphenoxy)ethyl]-2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxy]acetamide
SMILESCOc1ccccc1OCCNC(=O)COc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIInChI=1S/C24H27N3O5/c1-30-20-7-4-5-8-21(20)31-14-12-25-23(28)16-32-17-10-11-19-18(15-17)24(29)27-13-6-2-3-9-22(27)26-19/h4-5,7-8,10-11,15H,2-3,6,9,12-14,16H2,1H3,(H,25,28)
InChIKeyMCLJHDUAYXTCCD-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.71
Rot. Bonds8

About N-[2-(2-methoxyphenoxy)ethyl]-2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxy]acetamide

N-[2-(2-methoxyphenoxy)ethyl]-2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxy]acetamide (PubChem CID 71691866) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[2-(2-methoxyphenoxy)ethyl]-2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxy]acetamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenoxy)ethyl]-2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxy]acetamide
PubChem CID71691866
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC NameN-[2-(2-methoxyphenoxy)ethyl]-2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxy]acetamide
SMILESCOc1ccccc1OCCNC(=O)COc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIInChI=1S/C24H27N3O5/c1-30-20-7-4-5-8-21(20)31-14-12-25-23(28)16-32-17-10-11-19-18(15-17)24(29)27-13-6-2-3-9-22(27)26-19/h4-5,7-8,10-11,15H,2-3,6,9,12-14,16H2,1H3,(H,25,28)
InChIKeyMCLJHDUAYXTCCD-UHFFFAOYSA-N
XLogP2.71
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]acetamide
CID 42507057
7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 71754037
2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 40816597
N-(2-methoxyethyl)-N'-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)propanediamide
CID 20890280
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 113101463
2-(4-ethylphenoxy)-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 3647692
1-[(2,5-dimethoxyphenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea
CID 4063066
2-ethoxy-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide
CID 46261327
2-(4-methoxyphenoxy)ethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2647094
N-[2-(3-chlorophenoxy)ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 55724719
3-methoxy-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide
CID 24747964
N-[(2,4-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 55577273

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenoxy)ethyl]-2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxy]acetamide?
The IUPAC name of 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) is N-[2-(2-methoxyphenoxy)ethyl]-2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxy]acetamide.
What is the SMILES notation for N-[2-(2-methoxyphenoxy)ethyl]-2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxy]acetamide?
The canonical SMILES for N-[2-(2-methoxyphenoxy)ethyl]-2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxy]acetamide is COc1ccccc1OCCNC(=O)COc1ccc2nc3n(c(=O)c2c1)CCCCC3.
What is the InChIKey of N-[2-(2-methoxyphenoxy)ethyl]-2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxy]acetamide?
The InChIKey is MCLJHDUAYXTCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-30-20-7-4-5-8-21(20)31-14-12-25-23(28)16-32-17-10-11-19-18(15-17)24(29)27-13-6-2-3-9-22(27)26-19/h4-5,7-8,10-11,15H,2-3,6,9,12-14,16H2,1H3,(H,25,28).
What are the key properties of N-[2-(2-methoxyphenoxy)ethyl]-2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxy]acetamide?
N-[2-(2-methoxyphenoxy)ethyl]-2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxy]acetamide has a molecular weight of 437.50 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenoxy)ethyl]-2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxy]acetamide is sourced from PubChem (CID 71691866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).