N-[5-methyl-2-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl)-1,3-benzoxazol-4-yl]prop-2-enamide

C22H18N4O3 — CID 90462012

IUPACN-[5-methyl-2-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl)-1,3-benzoxazol-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1c(C)ccc2oc(-c3ccc4cc5n(c4c3)CCNC5=O)nc12
InChIInChI=1S/C22H18N4O3/c1-3-18(27)24-19-12(2)4-7-17-20(19)25-22(29-17)14-6-5-13-10-16-21(28)23-8-9-26(16)15(13)11-14/h3-7,10-11H,1,8-9H2,2H3,(H,23,28)(H,24,27)
InChIKeyMMRFCFVVJYQGCO-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.63
Rot. Bonds3

About N-[5-methyl-2-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl)-1,3-benzoxazol-4-yl]prop-2-enamide

N-[5-methyl-2-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl)-1,3-benzoxazol-4-yl]prop-2-enamide (PubChem CID 90462012) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-[5-methyl-2-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl)-1,3-benzoxazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-methyl-2-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl)-1,3-benzoxazol-4-yl]prop-2-enamide
PubChem CID90462012
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC NameN-[5-methyl-2-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl)-1,3-benzoxazol-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1c(C)ccc2oc(-c3ccc4cc5n(c4c3)CCNC5=O)nc12
InChIInChI=1S/C22H18N4O3/c1-3-18(27)24-19-12(2)4-7-17-20(19)25-22(29-17)14-6-5-13-10-16-21(28)23-8-9-26(16)15(13)11-14/h3-7,10-11H,1,8-9H2,2H3,(H,23,28)(H,24,27)
InChIKeyMMRFCFVVJYQGCO-UHFFFAOYSA-N
XLogP3.63
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl)-1,3-benzoxazol-4-yl]prop-2-enamide?
The IUPAC name of N-[5-methyl-2-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl)-1,3-benzoxazol-4-yl]prop-2-enamide (CID 90462012) is N-[5-methyl-2-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl)-1,3-benzoxazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-[5-methyl-2-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl)-1,3-benzoxazol-4-yl]prop-2-enamide?
The canonical SMILES for N-[5-methyl-2-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl)-1,3-benzoxazol-4-yl]prop-2-enamide is C=CC(=O)Nc1c(C)ccc2oc(-c3ccc4cc5n(c4c3)CCNC5=O)nc12.
What is the InChIKey of N-[5-methyl-2-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl)-1,3-benzoxazol-4-yl]prop-2-enamide?
The InChIKey is MMRFCFVVJYQGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-3-18(27)24-19-12(2)4-7-17-20(19)25-22(29-17)14-6-5-13-10-16-21(28)23-8-9-26(16)15(13)11-14/h3-7,10-11H,1,8-9H2,2H3,(H,23,28)(H,24,27).
What are the key properties of N-[5-methyl-2-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl)-1,3-benzoxazol-4-yl]prop-2-enamide?
N-[5-methyl-2-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl)-1,3-benzoxazol-4-yl]prop-2-enamide has a molecular weight of 386.41 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl)-1,3-benzoxazol-4-yl]prop-2-enamide is sourced from PubChem (CID 90462012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).