3-(3,3-dimethyl-4-oxo-2,5-dihydropyrido[3,2-b][1,4]oxazepin-8-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide

C26H29N3O4 — CID 91095341

IUPAC3-(3,3-dimethyl-4-oxo-2,5-dihydropyrido[3,2-b][1,4]oxazepin-8-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide
SMILESCCc1c([C@@H](C)N(C)C(=O)C=Cc2cnc3c(c2)OCC(C)(C)C(=O)N3)oc2ccccc12
InChIInChI=1S/C26H29N3O4/c1-6-18-19-9-7-8-10-20(19)33-23(18)16(2)29(5)22(30)12-11-17-13-21-24(27-14-17)28-25(31)26(3,4)15-32-21/h7-14,16H,6,15H2,1-5H3,(H,27,28,31)/t16-/m1/s1
InChIKeyQENJGCQIPLOOEM-MRXNPFEDSA-N
MW447.54 g/mol
LogP4.98
Rot. Bonds5

About 3-(3,3-dimethyl-4-oxo-2,5-dihydropyrido[3,2-b][1,4]oxazepin-8-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide

3-(3,3-dimethyl-4-oxo-2,5-dihydropyrido[3,2-b][1,4]oxazepin-8-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide (PubChem CID 91095341) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-(3,3-dimethyl-4-oxo-2,5-dihydropyrido[3,2-b][1,4]oxazepin-8-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-(3,3-dimethyl-4-oxo-2,5-dihydropyrido[3,2-b][1,4]oxazepin-8-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide
PubChem CID91095341
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name3-(3,3-dimethyl-4-oxo-2,5-dihydropyrido[3,2-b][1,4]oxazepin-8-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide
SMILESCCc1c([C@@H](C)N(C)C(=O)C=Cc2cnc3c(c2)OCC(C)(C)C(=O)N3)oc2ccccc12
InChIInChI=1S/C26H29N3O4/c1-6-18-19-9-7-8-10-20(19)33-23(18)16(2)29(5)22(30)12-11-17-13-21-24(27-14-17)28-25(31)26(3,4)15-32-21/h7-14,16H,6,15H2,1-5H3,(H,27,28,31)/t16-/m1/s1
InChIKeyQENJGCQIPLOOEM-MRXNPFEDSA-N
XLogP4.98
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3,3-dimethyl-4-oxo-2,5-dihydropyrido[3,2-b][1,4]oxazepin-8-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide with MolForge

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Related Compounds

(E)-3-(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide
CID 23657957
3-(6-amino-3-pyridinyl)-N-[1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide
CID 68912214
3-(7-amino-7-methyl-8-oxo-6,9-dihydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 175869613
(E)-3-(6-hydroxy-6-methyl-7-oxo-5,8-dihydro-1,8-naphthyridin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 146571858
(E)-N-[(3-ethyl-1-benzofuran-2-yl)methyl]-N-methyl-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 16659824
(E)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 10474590
(E)-3-[(3R)-3-(hydroxymethyl)-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 146571768
3-(6-amino-3-pyridinyl)-N-methyl-N-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]prop-2-enamide
CID 91199817
(E)-3-(2,2-dimethyl-3-oxo-1,4-dihydropyrido[2,3-b]pyrazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 146571771
3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 165369537
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide;propane
CID 164917787
N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-N-[(3-propan-2-yl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 66967669

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-4-oxo-2,5-dihydropyrido[3,2-b][1,4]oxazepin-8-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide?
The IUPAC name of 3-(3,3-dimethyl-4-oxo-2,5-dihydropyrido[3,2-b][1,4]oxazepin-8-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide (CID 91095341) is 3-(3,3-dimethyl-4-oxo-2,5-dihydropyrido[3,2-b][1,4]oxazepin-8-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide.
What is the SMILES notation for 3-(3,3-dimethyl-4-oxo-2,5-dihydropyrido[3,2-b][1,4]oxazepin-8-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide?
The canonical SMILES for 3-(3,3-dimethyl-4-oxo-2,5-dihydropyrido[3,2-b][1,4]oxazepin-8-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide is CCc1c([C@@H](C)N(C)C(=O)C=Cc2cnc3c(c2)OCC(C)(C)C(=O)N3)oc2ccccc12.
What is the InChIKey of 3-(3,3-dimethyl-4-oxo-2,5-dihydropyrido[3,2-b][1,4]oxazepin-8-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide?
The InChIKey is QENJGCQIPLOOEM-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-6-18-19-9-7-8-10-20(19)33-23(18)16(2)29(5)22(30)12-11-17-13-21-24(27-14-17)28-25(31)26(3,4)15-32-21/h7-14,16H,6,15H2,1-5H3,(H,27,28,31)/t16-/m1/s1.
What are the key properties of 3-(3,3-dimethyl-4-oxo-2,5-dihydropyrido[3,2-b][1,4]oxazepin-8-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide?
3-(3,3-dimethyl-4-oxo-2,5-dihydropyrido[3,2-b][1,4]oxazepin-8-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide has a molecular weight of 447.54 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-4-oxo-2,5-dihydropyrido[3,2-b][1,4]oxazepin-8-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 91095341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).