(Z)-2-[[(Z)-1-[2-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]-3,6-dihydrooxazin-5-yl]prop-1-enyl]iminomethyl]-N-methylpent-2-enamide

C25H30FN5O3 — CID 177234577

IUPAC(Z)-2-[[(Z)-1-[2-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]-3,6-dihydrooxazin-5-yl]prop-1-enyl]iminomethyl]-N-methylpent-2-enamide
SMILESC/C=C(\N=C\C(=C\CC)C(=O)NC)C1=CCN(Cc2ccc3nc(CC)c(=O)[nH]c3c2F)OC1
InChIInChI=1S/C25H30FN5O3/c1-5-8-16(24(32)27-4)13-28-19(6-2)18-11-12-31(34-15-18)14-17-9-10-21-23(22(17)26)30-25(33)20(7-3)29-21/h6,8-11,13H,5,7,12,14-15H2,1-4H3,(H,27,32)(H,30,33)/b16-8-,19-6-,28-13+
InChIKeyAIXJUEXZMQYEEL-PXXKLVBTSA-N
MW467.55 g/mol
LogP3.36
Rot. Bonds8

About (Z)-2-[[(Z)-1-[2-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]-3,6-dihydrooxazin-5-yl]prop-1-enyl]iminomethyl]-N-methylpent-2-enamide

(Z)-2-[[(Z)-1-[2-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]-3,6-dihydrooxazin-5-yl]prop-1-enyl]iminomethyl]-N-methylpent-2-enamide (PubChem CID 177234577) has the molecular formula C25H30FN5O3 and a molecular weight of 467.55 g/mol. Its IUPAC name is (Z)-2-[[(Z)-1-[2-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]-3,6-dihydrooxazin-5-yl]prop-1-enyl]iminomethyl]-N-methylpent-2-enamide.

Molecular Properties

Compound Name(Z)-2-[[(Z)-1-[2-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]-3,6-dihydrooxazin-5-yl]prop-1-enyl]iminomethyl]-N-methylpent-2-enamide
PubChem CID177234577
Molecular FormulaC25H30FN5O3
Molecular Weight467.55 g/mol
Exact Mass467.23
IUPAC Name(Z)-2-[[(Z)-1-[2-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]-3,6-dihydrooxazin-5-yl]prop-1-enyl]iminomethyl]-N-methylpent-2-enamide
SMILESC/C=C(\N=C\C(=C\CC)C(=O)NC)C1=CCN(Cc2ccc3nc(CC)c(=O)[nH]c3c2F)OC1
InChIInChI=1S/C25H30FN5O3/c1-5-8-16(24(32)27-4)13-28-19(6-2)18-11-12-31(34-15-18)14-17-9-10-21-23(22(17)26)30-25(33)20(7-3)29-21/h6,8-11,13H,5,7,12,14-15H2,1-4H3,(H,27,32)(H,30,33)/b16-8-,19-6-,28-13+
InChIKeyAIXJUEXZMQYEEL-PXXKLVBTSA-N
XLogP3.36
TPSA99.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[(Z)-1-[2-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]-3,6-dihydrooxazin-5-yl]prop-1-enyl]iminomethyl]-N-methylpent-2-enamide?
The IUPAC name of (Z)-2-[[(Z)-1-[2-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]-3,6-dihydrooxazin-5-yl]prop-1-enyl]iminomethyl]-N-methylpent-2-enamide (CID 177234577) is (Z)-2-[[(Z)-1-[2-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]-3,6-dihydrooxazin-5-yl]prop-1-enyl]iminomethyl]-N-methylpent-2-enamide.
What is the SMILES notation for (Z)-2-[[(Z)-1-[2-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]-3,6-dihydrooxazin-5-yl]prop-1-enyl]iminomethyl]-N-methylpent-2-enamide?
The canonical SMILES for (Z)-2-[[(Z)-1-[2-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]-3,6-dihydrooxazin-5-yl]prop-1-enyl]iminomethyl]-N-methylpent-2-enamide is C/C=C(\N=C\C(=C\CC)C(=O)NC)C1=CCN(Cc2ccc3nc(CC)c(=O)[nH]c3c2F)OC1.
What is the InChIKey of (Z)-2-[[(Z)-1-[2-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]-3,6-dihydrooxazin-5-yl]prop-1-enyl]iminomethyl]-N-methylpent-2-enamide?
The InChIKey is AIXJUEXZMQYEEL-PXXKLVBTSA-N. The full InChI is InChI=1S/C25H30FN5O3/c1-5-8-16(24(32)27-4)13-28-19(6-2)18-11-12-31(34-15-18)14-17-9-10-21-23(22(17)26)30-25(33)20(7-3)29-21/h6,8-11,13H,5,7,12,14-15H2,1-4H3,(H,27,32)(H,30,33)/b16-8-,19-6-,28-13+.
What are the key properties of (Z)-2-[[(Z)-1-[2-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]-3,6-dihydrooxazin-5-yl]prop-1-enyl]iminomethyl]-N-methylpent-2-enamide?
(Z)-2-[[(Z)-1-[2-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]-3,6-dihydrooxazin-5-yl]prop-1-enyl]iminomethyl]-N-methylpent-2-enamide has a molecular weight of 467.55 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[(Z)-1-[2-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]-3,6-dihydrooxazin-5-yl]prop-1-enyl]iminomethyl]-N-methylpent-2-enamide is sourced from PubChem (CID 177234577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).