N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide

C22H22N4O3 — CID 68913817

IUPACN-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide
SMILESCc1c(CN(C)C(=O)C=Cc2cnc3c(c2)COCC(=O)N3)[nH]c2ccccc12
InChIInChI=1S/C22H22N4O3/c1-14-17-5-3-4-6-18(17)24-19(14)11-26(2)21(28)8-7-15-9-16-12-29-13-20(27)25-22(16)23-10-15/h3-10,24H,11-13H2,1-2H3,(H,23,25,27)
InChIKeyFUKQTUZOHKNDTA-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.01
Rot. Bonds4

About N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide

N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide (PubChem CID 68913817) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide
PubChem CID68913817
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide
SMILESCc1c(CN(C)C(=O)C=Cc2cnc3c(c2)COCC(=O)N3)[nH]c2ccccc12
InChIInChI=1S/C22H22N4O3/c1-14-17-5-3-4-6-18(17)24-19(14)11-26(2)21(28)8-7-15-9-16-12-29-13-20(27)25-22(16)23-10-15/h3-10,24H,11-13H2,1-2H3,(H,23,25,27)
InChIKeyFUKQTUZOHKNDTA-UHFFFAOYSA-N
XLogP3.01
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide?
The IUPAC name of N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide (CID 68913817) is N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide.
What is the SMILES notation for N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide?
The canonical SMILES for N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide is Cc1c(CN(C)C(=O)C=Cc2cnc3c(c2)COCC(=O)N3)[nH]c2ccccc12.
What is the InChIKey of N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide?
The InChIKey is FUKQTUZOHKNDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14-17-5-3-4-6-18(17)24-19(14)11-26(2)21(28)8-7-15-9-16-12-29-13-20(27)25-22(16)23-10-15/h3-10,24H,11-13H2,1-2H3,(H,23,25,27).
What are the key properties of N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide?
N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide has a molecular weight of 390.44 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide is sourced from PubChem (CID 68913817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).