2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-oxo-N-(3-phenylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide

C26H31N3O4 — CID 171146335

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-oxo-N-(3-phenylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
SMILESCc1noc(C)c1COc1cc(=O)n2c(c1C(=O)NCCCc1ccccc1)CCCCC2
InChIInChI=1S/C26H31N3O4/c1-18-21(19(2)33-28-18)17-32-23-16-24(30)29-15-8-4-7-13-22(29)25(23)26(31)27-14-9-12-20-10-5-3-6-11-20/h3,5-6,10-11,16H,4,7-9,12-15,17H2,1-2H3,(H,27,31)
InChIKeyPRLBHKHRFJLXFW-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.12
Rot. Bonds8

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-oxo-N-(3-phenylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-oxo-N-(3-phenylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide (PubChem CID 171146335) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-oxo-N-(3-phenylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-oxo-N-(3-phenylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
PubChem CID171146335
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-oxo-N-(3-phenylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
SMILESCc1noc(C)c1COc1cc(=O)n2c(c1C(=O)NCCCc1ccccc1)CCCCC2
InChIInChI=1S/C26H31N3O4/c1-18-21(19(2)33-28-18)17-32-23-16-24(30)29-15-8-4-7-13-22(29)25(23)26(31)27-14-9-12-20-10-5-3-6-11-20/h3,5-6,10-11,16H,4,7-9,12-15,17H2,1-2H3,(H,27,31)
InChIKeyPRLBHKHRFJLXFW-UHFFFAOYSA-N
XLogP4.12
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-oxo-N-(3-phenylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide with MolForge

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-(morpholine-4-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one
CID 122172125
2-ethoxy-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
CID 91914328
2-(2-methylpropoxy)-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
CID 91904559
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(3-piperidin-1-ylpropyl)benzamide
CID 31093025
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 55484005
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 25163296
N-[(3-ethoxyphenyl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
CID 122172075
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 30832323
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-piperidin-1-ylmethanone
CID 112788083
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9472943
N-(1-benzylpiperidin-4-yl)-2-(cyclopropylmethoxy)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
CID 91904567
N-(2-acetamidoethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 43006676

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-oxo-N-(3-phenylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-oxo-N-(3-phenylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide (CID 171146335) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-oxo-N-(3-phenylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-oxo-N-(3-phenylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-oxo-N-(3-phenylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide is Cc1noc(C)c1COc1cc(=O)n2c(c1C(=O)NCCCc1ccccc1)CCCCC2.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-oxo-N-(3-phenylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The InChIKey is PRLBHKHRFJLXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-18-21(19(2)33-28-18)17-32-23-16-24(30)29-15-8-4-7-13-22(29)25(23)26(31)27-14-9-12-20-10-5-3-6-11-20/h3,5-6,10-11,16H,4,7-9,12-15,17H2,1-2H3,(H,27,31).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-oxo-N-(3-phenylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-oxo-N-(3-phenylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-oxo-N-(3-phenylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide is sourced from PubChem (CID 171146335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).