4-(cyclohexa-1,3-dien-1-ylmethyl)-2-[2-(dimethylamino)ethyl]pyrido[3,2-f][1,4]oxazepin-5-one;oxalic acid

C21H25N3O6 — CID 70417646

IUPAC4-(cyclohexa-1,3-dien-1-ylmethyl)-2-[2-(dimethylamino)ethyl]pyrido[3,2-f][1,4]oxazepin-5-one;oxalic acid
SMILESCN(C)CCC1=CN(CC2=CC=CCC2)C(=O)c2cccnc2O1.O=C(O)C(=O)O
InChIInChI=1S/C19H23N3O2.C2H2O4/c1-21(2)12-10-16-14-22(13-15-7-4-3-5-8-15)19(23)17-9-6-11-20-18(17)24-16;3-1(4)2(5)6/h3-4,6-7,9,11,14H,5,8,10,12-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyQOLARJPJMWHLMQ-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.14
Rot. Bonds5

About 4-(cyclohexa-1,3-dien-1-ylmethyl)-2-[2-(dimethylamino)ethyl]pyrido[3,2-f][1,4]oxazepin-5-one;oxalic acid

4-(cyclohexa-1,3-dien-1-ylmethyl)-2-[2-(dimethylamino)ethyl]pyrido[3,2-f][1,4]oxazepin-5-one;oxalic acid (PubChem CID 70417646) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is 4-(cyclohexa-1,3-dien-1-ylmethyl)-2-[2-(dimethylamino)ethyl]pyrido[3,2-f][1,4]oxazepin-5-one;oxalic acid.

Molecular Properties

Compound Name4-(cyclohexa-1,3-dien-1-ylmethyl)-2-[2-(dimethylamino)ethyl]pyrido[3,2-f][1,4]oxazepin-5-one;oxalic acid
PubChem CID70417646
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name4-(cyclohexa-1,3-dien-1-ylmethyl)-2-[2-(dimethylamino)ethyl]pyrido[3,2-f][1,4]oxazepin-5-one;oxalic acid
SMILESCN(C)CCC1=CN(CC2=CC=CCC2)C(=O)c2cccnc2O1.O=C(O)C(=O)O
InChIInChI=1S/C19H23N3O2.C2H2O4/c1-21(2)12-10-16-14-22(13-15-7-4-3-5-8-15)19(23)17-9-6-11-20-18(17)24-16;3-1(4)2(5)6/h3-4,6-7,9,11,14H,5,8,10,12-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyQOLARJPJMWHLMQ-UHFFFAOYSA-N
XLogP2.14
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(cyclohexa-1,3-dien-1-ylmethyl)-2-[2-(dimethylamino)ethyl]pyrido[3,2-f][1,4]oxazepin-5-one;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-propan-2-yl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 70352979
2-[(E)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylideneamino]oxy-N,N-dimethylethanamine;oxalic acid
CID 21159625
2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetic acid
CID 20887664
N-[2-(cyclohexen-1-yl)ethyl]-3-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)propanamide
CID 46275526
but-2-enedioic acid;8-[2-(dimethylamino)ethyl]-6-methyl-8,9-dihydro-7H-pyrido[3,2-c]azepin-5-one
CID 70384515
2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid
CID 21271462
2-(diethylaminomethyl)pyridin-3-ol;dimethylcarbamic acid;oxalic acid
CID 21155023
N-[3-(dimethylamino)propyl]-3-hydroxy-N-methylpyridine-2-carboxamide
CID 55228119
6-[1-(2-methylpyrazol-3-yl)propyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 50981208
13-[3-(2-methoxy-N-methylanilino)propanoyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
CID 110065756
3-(dimethylamino)-1-[7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 171695097
N-benzyl-4-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)butanamide
CID 20909169

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexa-1,3-dien-1-ylmethyl)-2-[2-(dimethylamino)ethyl]pyrido[3,2-f][1,4]oxazepin-5-one;oxalic acid?
The IUPAC name of 4-(cyclohexa-1,3-dien-1-ylmethyl)-2-[2-(dimethylamino)ethyl]pyrido[3,2-f][1,4]oxazepin-5-one;oxalic acid (CID 70417646) is 4-(cyclohexa-1,3-dien-1-ylmethyl)-2-[2-(dimethylamino)ethyl]pyrido[3,2-f][1,4]oxazepin-5-one;oxalic acid.
What is the SMILES notation for 4-(cyclohexa-1,3-dien-1-ylmethyl)-2-[2-(dimethylamino)ethyl]pyrido[3,2-f][1,4]oxazepin-5-one;oxalic acid?
The canonical SMILES for 4-(cyclohexa-1,3-dien-1-ylmethyl)-2-[2-(dimethylamino)ethyl]pyrido[3,2-f][1,4]oxazepin-5-one;oxalic acid is CN(C)CCC1=CN(CC2=CC=CCC2)C(=O)c2cccnc2O1.O=C(O)C(=O)O.
What is the InChIKey of 4-(cyclohexa-1,3-dien-1-ylmethyl)-2-[2-(dimethylamino)ethyl]pyrido[3,2-f][1,4]oxazepin-5-one;oxalic acid?
The InChIKey is QOLARJPJMWHLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2.C2H2O4/c1-21(2)12-10-16-14-22(13-15-7-4-3-5-8-15)19(23)17-9-6-11-20-18(17)24-16;3-1(4)2(5)6/h3-4,6-7,9,11,14H,5,8,10,12-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-(cyclohexa-1,3-dien-1-ylmethyl)-2-[2-(dimethylamino)ethyl]pyrido[3,2-f][1,4]oxazepin-5-one;oxalic acid?
4-(cyclohexa-1,3-dien-1-ylmethyl)-2-[2-(dimethylamino)ethyl]pyrido[3,2-f][1,4]oxazepin-5-one;oxalic acid has a molecular weight of 415.45 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexa-1,3-dien-1-ylmethyl)-2-[2-(dimethylamino)ethyl]pyrido[3,2-f][1,4]oxazepin-5-one;oxalic acid is sourced from PubChem (CID 70417646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).