but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-propan-2-yl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one

C19H27N3O6 — CID 70352979

IUPACbut-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-propan-2-yl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
SMILESCC(C)N1CC(CCN(C)C)Oc2ncccc2C1=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H23N3O2.C4H4O4/c1-11(2)18-10-12(7-9-17(3)4)20-14-13(15(18)19)6-5-8-16-14;5-3(6)1-2-4(7)8/h5-6,8,11-12H,7,9-10H2,1-4H3;1-2H,(H,5,6)(H,7,8)
InChIKeyNTEOWLHWCBFGLW-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.36
Rot. Bonds6

About but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-propan-2-yl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one

but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-propan-2-yl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (PubChem CID 70352979) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-propan-2-yl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-propan-2-yl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
PubChem CID70352979
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Namebut-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-propan-2-yl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
SMILESCC(C)N1CC(CCN(C)C)Oc2ncccc2C1=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H23N3O2.C4H4O4/c1-11(2)18-10-12(7-9-17(3)4)20-14-13(15(18)19)6-5-8-16-14;5-3(6)1-2-4(7)8/h5-6,8,11-12H,7,9-10H2,1-4H3;1-2H,(H,5,6)(H,7,8)
InChIKeyNTEOWLHWCBFGLW-UHFFFAOYSA-N
XLogP1.36
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 70393901
2-(2,3-dihydropyrido[3,2-f][1,4]oxazepin-2-yl)-N,N-dimethylethanamine
CID 70352462
8-methyl-5-propan-2-yl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
CID 162799260
2-(2-chloroethyl)-4-cyclohexyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;hydrochloride
CID 21271482
8-methyl-5-(3-methylbutyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
CID 162799977
(2R)-2-phenyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 95987150
(2S)-2-phenyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 95987149
(E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzoxepin-6-yl)-N,N-dimethylethanamine
CID 6448356
6-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 50955652
4-(cyclohexa-1,3-dien-1-ylmethyl)-2-[2-(dimethylamino)ethyl]pyrido[3,2-f][1,4]oxazepin-5-one;oxalic acid
CID 70417646

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-propan-2-yl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The IUPAC name of 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) is but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-propan-2-yl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one.
What is the SMILES notation for but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-propan-2-yl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The canonical SMILES for but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-propan-2-yl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is CC(C)N1CC(CCN(C)C)Oc2ncccc2C1=O.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-propan-2-yl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The InChIKey is NTEOWLHWCBFGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2.C4H4O4/c1-11(2)18-10-12(7-9-17(3)4)20-14-13(15(18)19)6-5-8-16-14;5-3(6)1-2-4(7)8/h5-6,8,11-12H,7,9-10H2,1-4H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-propan-2-yl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-propan-2-yl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one has a molecular weight of 393.44 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-propan-2-yl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is sourced from PubChem (CID 70352979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).