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

C21H27N3O5 — CID 122172125

IUPAC2-[(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
SMILESCc1noc(C)c1COc1cc(=O)n2c(c1C(=O)N1CCOCC1)CCCCC2
InChIInChI=1S/C21H27N3O5/c1-14-16(15(2)29-22-14)13-28-18-12-19(25)24-7-5-3-4-6-17(24)20(18)21(26)23-8-10-27-11-9-23/h12H,3-11,13H2,1-2H3
InChIKeyAYWJFFSJDNLXAY-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.23
Rot. Bonds4

About 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

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 (PubChem CID 122172125) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID122172125
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name2-[(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
SMILESCc1noc(C)c1COc1cc(=O)n2c(c1C(=O)N1CCOCC1)CCCCC2
InChIInChI=1S/C21H27N3O5/c1-14-16(15(2)29-22-14)13-28-18-12-19(25)24-7-5-3-4-6-17(24)20(18)21(26)23-8-10-27-11-9-23/h12H,3-11,13H2,1-2H3
InChIKeyAYWJFFSJDNLXAY-UHFFFAOYSA-N
XLogP2.23
TPSA86.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-(cyclopropylmethoxy)-1-(morpholine-4-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one
CID 91904578
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
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-piperidin-1-ylmethanone
CID 112788083
2-methoxy-1-(4-prop-2-enylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one
CID 122172111
2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55467016
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[(1-morpholin-4-ylcyclohexyl)methyl]naphthalene-2-carboxamide
CID 47004566
1-[2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55826784
[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 39566022
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 112763013
3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(morpholine-4-carbonyl)phenyl]prop-2-enamide
CID 55797040
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 29097025
1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 119355381

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(C)c1COc1cc(=O)n2c(c1C(=O)N1CCOCC1)CCCCC2.
What is the InChIKey of 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?
The InChIKey is AYWJFFSJDNLXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-14-16(15(2)29-22-14)13-28-18-12-19(25)24-7-5-3-4-6-17(24)20(18)21(26)23-8-10-27-11-9-23/h12H,3-11,13H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 401.46 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122172125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).