3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one

C22H31N3O4 — CID 14896318

IUPAC3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(CCCN(C)Cc1c(C)noc1C)CC2
InChIInChI=1S/C22H31N3O4/c1-15-19(16(2)29-23-15)14-24(3)8-6-9-25-10-7-17-11-20(27-4)21(28-5)12-18(17)13-22(25)26/h11-12H,6-10,13-14H2,1-5H3
InChIKeyHYSUOMNBFBKMBU-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.76
Rot. Bonds8

About 3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one

3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one (PubChem CID 14896318) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one.

Molecular Properties

Compound Name3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
PubChem CID14896318
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(CCCN(C)Cc1c(C)noc1C)CC2
InChIInChI=1S/C22H31N3O4/c1-15-19(16(2)29-23-15)14-24(3)8-6-9-25-10-7-17-11-20(27-4)21(28-5)12-18(17)13-22(25)26/h11-12H,6-10,13-14H2,1-5H3
InChIKeyHYSUOMNBFBKMBU-UHFFFAOYSA-N
XLogP2.76
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 57162237
7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 13092514
3-[3-[2-(2,6-dichlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;tetrahydrochloride
CID 90664276
3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 3045381
3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 45264256
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride
CID 13316677
3-[3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 13319943
3-[3-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 13319944
3-[3-[4-(4-amino-3,5-dibromophenyl)butyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 13319962
3-[3-[2-(5-bromo-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 14896350
3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7-methoxy-8-nitro-2,5-dihydro-1H-3-benzazepin-4-one
CID 23324567
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-piperazin-1-ylethanamine
CID 63267409

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one?
The IUPAC name of 3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one (CID 14896318) is 3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one.
What is the SMILES notation for 3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one?
The canonical SMILES for 3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one is COc1cc2c(cc1OC)CC(=O)N(CCCN(C)Cc1c(C)noc1C)CC2.
What is the InChIKey of 3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one?
The InChIKey is HYSUOMNBFBKMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-15-19(16(2)29-23-15)14-24(3)8-6-9-25-10-7-17-11-20(27-4)21(28-5)12-18(17)13-22(25)26/h11-12H,6-10,13-14H2,1-5H3.
What are the key properties of 3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one?
3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one has a molecular weight of 401.51 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one is sourced from PubChem (CID 14896318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).