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-(methylamino)butanamide

C24H27ClFN5O2 — CID 167135477

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-(methylamino)butanamide
SMILES[H]/N=C/C(=C\C(=C/C)c1cc(-c2cc(Cl)ccc2F)nc2c1OCCN2)NC(=O)CCCNC
InChIInChI=1S/C24H27ClFN5O2/c1-3-15(11-17(14-27)30-22(32)5-4-8-28-2)18-13-21(19-12-16(25)6-7-20(19)26)31-24-23(18)33-10-9-29-24/h3,6-7,11-14,27-28H,4-5,8-10H2,1-2H3,(H,29,31)(H,30,32)/b15-3+,17-11+,27-14+
InChIKeyJPOWCHFNSOVTCX-YLKNCKFTSA-N
MW471.96 g/mol
LogP4.40
Rot. Bonds9

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-(methylamino)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-(methylamino)butanamide (PubChem CID 167135477) has the molecular formula C24H27ClFN5O2 and a molecular weight of 471.96 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-(methylamino)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-(methylamino)butanamide
PubChem CID167135477
Molecular FormulaC24H27ClFN5O2
Molecular Weight471.96 g/mol
Exact Mass471.18
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-(methylamino)butanamide
SMILES[H]/N=C/C(=C\C(=C/C)c1cc(-c2cc(Cl)ccc2F)nc2c1OCCN2)NC(=O)CCCNC
InChIInChI=1S/C24H27ClFN5O2/c1-3-15(11-17(14-27)30-22(32)5-4-8-28-2)18-13-21(19-12-16(25)6-7-20(19)26)31-24-23(18)33-10-9-29-24/h3,6-7,11-14,27-28H,4-5,8-10H2,1-2H3,(H,29,31)(H,30,32)/b15-3+,17-11+,27-14+
InChIKeyJPOWCHFNSOVTCX-YLKNCKFTSA-N
XLogP4.40
TPSA99.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Related Compounds

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
tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[(2E,4Z)-5-methanimidoylocta-2,4-dien-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
CID 167135181
tert-butyl N-[4-[[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]amino]-4-oxobutyl]-N-methylcarbamate
CID 164546145
N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-(dimethylamino)propanamide
CID 164546138
(2E,3E)-3-amino-2-(aminomethylidene)-N-methylhexa-3,5-dienamide;6-(5-chloro-2-fluorophenyl)-8-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
CID 162441574
5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
CID 164546113
N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-morpholin-4-ylprop-2-enamide
CID 164546056
4-chloro-N-ethyl-2-[4-(methylamino)butanoylamino]benzamide
CID 119714153
N-(3,4-difluorophenyl)-4-(methylamino)butanamide
CID 60843097
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-(methylamino)butanamide
CID 119698347
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119697998
N-[3-(4-chlorophenyl)propyl]-4-(methylamino)butanamide
CID 119764682

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-(methylamino)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-(methylamino)butanamide (CID 167135477) 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-(methylamino)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-(methylamino)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-(methylamino)butanamide is [H]/N=C/C(=C\C(=C/C)c1cc(-c2cc(Cl)ccc2F)nc2c1OCCN2)NC(=O)CCCNC.
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-(methylamino)butanamide?
The InChIKey is JPOWCHFNSOVTCX-YLKNCKFTSA-N. The full InChI is InChI=1S/C24H27ClFN5O2/c1-3-15(11-17(14-27)30-22(32)5-4-8-28-2)18-13-21(19-12-16(25)6-7-20(19)26)31-24-23(18)33-10-9-29-24/h3,6-7,11-14,27-28H,4-5,8-10H2,1-2H3,(H,29,31)(H,30,32)/b15-3+,17-11+,27-14+.
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-(methylamino)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-(methylamino)butanamide has a molecular weight of 471.96 g/mol, XLogP of 4.40, 9 rotatable bonds, 4 hydrogen bond donors, and 6 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-(methylamino)butanamide is sourced from PubChem (CID 167135477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).