N-[(2E,4E)-4-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-1-iminohexa-2,4-dien-2-yl]-4-[2-(propylamino)ethylamino]butanamide

C28H36ClFN6O2 — CID 167135490

IUPACN-[(2E,4E)-4-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-1-iminohexa-2,4-dien-2-yl]-4-[2-(propylamino)ethylamino]butanamide
SMILES[H]/N=C/C(=C\C(=C/C)c1cc(-c2cc(Cl)ccc2F)nc2c1OCCN2)NC(=O)CCCNCCNCCC
InChIInChI=1S/C28H36ClFN6O2/c1-3-9-32-11-12-33-10-5-6-26(37)35-21(18-31)15-19(4-2)22-17-25(23-16-20(29)7-8-24(23)30)36-28-27(22)38-14-13-34-28/h4,7-8,15-18,31-33H,3,5-6,9-14H2,1-2H3,(H,34,36)(H,35,37)/b19-4+,21-15+,31-18+
InChIKeyLUIJDEQTRCTHQH-NOQCOJFSSA-N
MW543.09 g/mol
LogP4.77
Rot. Bonds14

About N-[(2E,4E)-4-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-1-iminohexa-2,4-dien-2-yl]-4-[2-(propylamino)ethylamino]butanamide

N-[(2E,4E)-4-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-1-iminohexa-2,4-dien-2-yl]-4-[2-(propylamino)ethylamino]butanamide (PubChem CID 167135490) has the molecular formula C28H36ClFN6O2 and a molecular weight of 543.09 g/mol. Its IUPAC name is N-[(2E,4E)-4-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-1-iminohexa-2,4-dien-2-yl]-4-[2-(propylamino)ethylamino]butanamide.

Molecular Properties

Compound NameN-[(2E,4E)-4-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-1-iminohexa-2,4-dien-2-yl]-4-[2-(propylamino)ethylamino]butanamide
PubChem CID167135490
Molecular FormulaC28H36ClFN6O2
Molecular Weight543.09 g/mol
Exact Mass542.26
IUPAC NameN-[(2E,4E)-4-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-1-iminohexa-2,4-dien-2-yl]-4-[2-(propylamino)ethylamino]butanamide
SMILES[H]/N=C/C(=C\C(=C/C)c1cc(-c2cc(Cl)ccc2F)nc2c1OCCN2)NC(=O)CCCNCCNCCC
InChIInChI=1S/C28H36ClFN6O2/c1-3-9-32-11-12-33-10-5-6-26(37)35-21(18-31)15-19(4-2)22-17-25(23-16-20(29)7-8-24(23)30)36-28-27(22)38-14-13-34-28/h4,7-8,15-18,31-33H,3,5-6,9-14H2,1-2H3,(H,34,36)(H,35,37)/b19-4+,21-15+,31-18+
InChIKeyLUIJDEQTRCTHQH-NOQCOJFSSA-N
XLogP4.77
TPSA111.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.09
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-4-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-1-iminohexa-2,4-dien-2-yl]-4-[2-(propylamino)ethylamino]butanamide?
The IUPAC name of N-[(2E,4E)-4-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-1-iminohexa-2,4-dien-2-yl]-4-[2-(propylamino)ethylamino]butanamide (CID 167135490) is N-[(2E,4E)-4-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-1-iminohexa-2,4-dien-2-yl]-4-[2-(propylamino)ethylamino]butanamide.
What is the SMILES notation for N-[(2E,4E)-4-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-1-iminohexa-2,4-dien-2-yl]-4-[2-(propylamino)ethylamino]butanamide?
The canonical SMILES for N-[(2E,4E)-4-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-1-iminohexa-2,4-dien-2-yl]-4-[2-(propylamino)ethylamino]butanamide is [H]/N=C/C(=C\C(=C/C)c1cc(-c2cc(Cl)ccc2F)nc2c1OCCN2)NC(=O)CCCNCCNCCC.
What is the InChIKey of N-[(2E,4E)-4-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-1-iminohexa-2,4-dien-2-yl]-4-[2-(propylamino)ethylamino]butanamide?
The InChIKey is LUIJDEQTRCTHQH-NOQCOJFSSA-N. The full InChI is InChI=1S/C28H36ClFN6O2/c1-3-9-32-11-12-33-10-5-6-26(37)35-21(18-31)15-19(4-2)22-17-25(23-16-20(29)7-8-24(23)30)36-28-27(22)38-14-13-34-28/h4,7-8,15-18,31-33H,3,5-6,9-14H2,1-2H3,(H,34,36)(H,35,37)/b19-4+,21-15+,31-18+.
What are the key properties of N-[(2E,4E)-4-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-1-iminohexa-2,4-dien-2-yl]-4-[2-(propylamino)ethylamino]butanamide?
N-[(2E,4E)-4-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-1-iminohexa-2,4-dien-2-yl]-4-[2-(propylamino)ethylamino]butanamide has a molecular weight of 543.09 g/mol, XLogP of 4.77, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-4-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-1-iminohexa-2,4-dien-2-yl]-4-[2-(propylamino)ethylamino]butanamide is sourced from PubChem (CID 167135490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).