(2Z,3Z,5Z)-6-fluoro-N-methyl-5-[2-[(3-methyl-2-oxo-1H-pyrido[3,4-b][1,4]oxazin-7-yl)methyl]-3,6-dihydrooxazin-5-yl]-2-propylidenehepta-3,5-dienamide

C24H29FN4O4 — CID 177234578

IUPAC(2Z,3Z,5Z)-6-fluoro-N-methyl-5-[2-[(3-methyl-2-oxo-1H-pyrido[3,4-b][1,4]oxazin-7-yl)methyl]-3,6-dihydrooxazin-5-yl]-2-propylidenehepta-3,5-dienamide
SMILESCC/C=C(/C=C\C(C1=CCN(Cc2cc3c(cn2)OC(C)C(=O)N3)OC1)=C(/C)F)C(=O)NC
InChIInChI=1S/C24H29FN4O4/c1-5-6-17(24(31)26-4)7-8-20(15(2)25)18-9-10-29(32-14-18)13-19-11-21-22(12-27-19)33-16(3)23(30)28-21/h6-9,11-12,16H,5,10,13-14H2,1-4H3,(H,26,31)(H,28,30)/b8-7-,17-6-,20-15-
InChIKeyATWRUCOLOGLOIK-CSUXXXTJSA-N
MW456.52 g/mol
LogP3.36
Rot. Bonds7

About (2Z,3Z,5Z)-6-fluoro-N-methyl-5-[2-[(3-methyl-2-oxo-1H-pyrido[3,4-b][1,4]oxazin-7-yl)methyl]-3,6-dihydrooxazin-5-yl]-2-propylidenehepta-3,5-dienamide

(2Z,3Z,5Z)-6-fluoro-N-methyl-5-[2-[(3-methyl-2-oxo-1H-pyrido[3,4-b][1,4]oxazin-7-yl)methyl]-3,6-dihydrooxazin-5-yl]-2-propylidenehepta-3,5-dienamide (PubChem CID 177234578) has the molecular formula C24H29FN4O4 and a molecular weight of 456.52 g/mol. Its IUPAC name is (2Z,3Z,5Z)-6-fluoro-N-methyl-5-[2-[(3-methyl-2-oxo-1H-pyrido[3,4-b][1,4]oxazin-7-yl)methyl]-3,6-dihydrooxazin-5-yl]-2-propylidenehepta-3,5-dienamide.

Molecular Properties

Compound Name(2Z,3Z,5Z)-6-fluoro-N-methyl-5-[2-[(3-methyl-2-oxo-1H-pyrido[3,4-b][1,4]oxazin-7-yl)methyl]-3,6-dihydrooxazin-5-yl]-2-propylidenehepta-3,5-dienamide
PubChem CID177234578
Molecular FormulaC24H29FN4O4
Molecular Weight456.52 g/mol
Exact Mass456.22
IUPAC Name(2Z,3Z,5Z)-6-fluoro-N-methyl-5-[2-[(3-methyl-2-oxo-1H-pyrido[3,4-b][1,4]oxazin-7-yl)methyl]-3,6-dihydrooxazin-5-yl]-2-propylidenehepta-3,5-dienamide
SMILESCC/C=C(/C=C\C(C1=CCN(Cc2cc3c(cn2)OC(C)C(=O)N3)OC1)=C(/C)F)C(=O)NC
InChIInChI=1S/C24H29FN4O4/c1-5-6-17(24(31)26-4)7-8-20(15(2)25)18-9-10-29(32-14-18)13-19-11-21-22(12-27-19)33-16(3)23(30)28-21/h6-9,11-12,16H,5,10,13-14H2,1-4H3,(H,26,31)(H,28,30)/b8-7-,17-6-,20-15-
InChIKeyATWRUCOLOGLOIK-CSUXXXTJSA-N
XLogP3.36
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z,3Z,5Z)-6-fluoro-N-methyl-5-[2-[(3-methyl-2-oxo-1H-pyrido[3,4-b][1,4]oxazin-7-yl)methyl]-3,6-dihydrooxazin-5-yl]-2-propylidenehepta-3,5-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,3Z,5Z)-6-fluoro-N-methyl-5-[2-[(3-methyl-2-oxo-1H-pyrido[3,4-b][1,4]oxazin-7-yl)methyl]-3,6-dihydrooxazin-5-yl]-2-propylidenehepta-3,5-dienamide?
The IUPAC name of (2Z,3Z,5Z)-6-fluoro-N-methyl-5-[2-[(3-methyl-2-oxo-1H-pyrido[3,4-b][1,4]oxazin-7-yl)methyl]-3,6-dihydrooxazin-5-yl]-2-propylidenehepta-3,5-dienamide (CID 177234578) is (2Z,3Z,5Z)-6-fluoro-N-methyl-5-[2-[(3-methyl-2-oxo-1H-pyrido[3,4-b][1,4]oxazin-7-yl)methyl]-3,6-dihydrooxazin-5-yl]-2-propylidenehepta-3,5-dienamide.
What is the SMILES notation for (2Z,3Z,5Z)-6-fluoro-N-methyl-5-[2-[(3-methyl-2-oxo-1H-pyrido[3,4-b][1,4]oxazin-7-yl)methyl]-3,6-dihydrooxazin-5-yl]-2-propylidenehepta-3,5-dienamide?
The canonical SMILES for (2Z,3Z,5Z)-6-fluoro-N-methyl-5-[2-[(3-methyl-2-oxo-1H-pyrido[3,4-b][1,4]oxazin-7-yl)methyl]-3,6-dihydrooxazin-5-yl]-2-propylidenehepta-3,5-dienamide is CC/C=C(/C=C\C(C1=CCN(Cc2cc3c(cn2)OC(C)C(=O)N3)OC1)=C(/C)F)C(=O)NC.
What is the InChIKey of (2Z,3Z,5Z)-6-fluoro-N-methyl-5-[2-[(3-methyl-2-oxo-1H-pyrido[3,4-b][1,4]oxazin-7-yl)methyl]-3,6-dihydrooxazin-5-yl]-2-propylidenehepta-3,5-dienamide?
The InChIKey is ATWRUCOLOGLOIK-CSUXXXTJSA-N. The full InChI is InChI=1S/C24H29FN4O4/c1-5-6-17(24(31)26-4)7-8-20(15(2)25)18-9-10-29(32-14-18)13-19-11-21-22(12-27-19)33-16(3)23(30)28-21/h6-9,11-12,16H,5,10,13-14H2,1-4H3,(H,26,31)(H,28,30)/b8-7-,17-6-,20-15-.
What are the key properties of (2Z,3Z,5Z)-6-fluoro-N-methyl-5-[2-[(3-methyl-2-oxo-1H-pyrido[3,4-b][1,4]oxazin-7-yl)methyl]-3,6-dihydrooxazin-5-yl]-2-propylidenehepta-3,5-dienamide?
(2Z,3Z,5Z)-6-fluoro-N-methyl-5-[2-[(3-methyl-2-oxo-1H-pyrido[3,4-b][1,4]oxazin-7-yl)methyl]-3,6-dihydrooxazin-5-yl]-2-propylidenehepta-3,5-dienamide has a molecular weight of 456.52 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3Z,5Z)-6-fluoro-N-methyl-5-[2-[(3-methyl-2-oxo-1H-pyrido[3,4-b][1,4]oxazin-7-yl)methyl]-3,6-dihydrooxazin-5-yl]-2-propylidenehepta-3,5-dienamide is sourced from PubChem (CID 177234578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).