(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

C22H25ClFN5O2 — CID 162441574

IUPAC(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
SMILESC=C/C=C(N)\C(=C/N)C(=O)NC.Cc1cc(-c2cc(Cl)ccc2F)nc2c1OCCN2
InChIInChI=1S/C14H12ClFN2O.C8H13N3O/c1-8-6-12(10-7-9(15)2-3-11(10)16)18-14-13(8)19-5-4-17-14;1-3-4-7(10)6(5-9)8(12)11-2/h2-3,6-7H,4-5H2,1H3,(H,17,18);3-5H,1,9-10H2,2H3,(H,11,12)/b;6-5+,7-4+
InChIKeyNTNZGGYZSFNCCS-JAJJSRBKSA-N
MW445.93 g/mol
LogP3.26
Rot. Bonds4

About (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

(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 (PubChem CID 162441574) has the molecular formula C22H25ClFN5O2 and a molecular weight of 445.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162441574
Molecular FormulaC22H25ClFN5O2
Molecular Weight445.93 g/mol
Exact Mass445.17
IUPAC Name(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
SMILESC=C/C=C(N)\C(=C/N)C(=O)NC.Cc1cc(-c2cc(Cl)ccc2F)nc2c1OCCN2
InChIInChI=1S/C14H12ClFN2O.C8H13N3O/c1-8-6-12(10-7-9(15)2-3-11(10)16)18-14-13(8)19-5-4-17-14;1-3-4-7(10)6(5-9)8(12)11-2/h2-3,6-7H,4-5H2,1H3,(H,17,18);3-5H,1,9-10H2,2H3,(H,11,12)/b;6-5+,7-4+
InChIKeyNTNZGGYZSFNCCS-JAJJSRBKSA-N
XLogP3.26
TPSA115.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-methylpyridin-3-amine
CID 167135386
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
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
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-[(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
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-[(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
2-amino-6-(5-chloro-2-fluorophenyl)-4-methylpyridin-3-ol
CID 164546065
1-[4-(5-chloro-2-fluorophenyl)-6-methylpyrimidin-2-yl]ethanone
CID 116895367
methyl 2-(5-chloro-2-fluorophenyl)-6-methylpyridine-4-carboxylate
CID 67469548
(E)-3-amino-2-[N'-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]carbamimidoyl]-N-propylprop-2-enamide
CID 155016279
(5-chloro-2-methylphenyl)-(2,3-dihydro-1-benzofuran-7-yl)methanone
CID 115814244

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C/C=C(N)\C(=C/N)C(=O)NC.Cc1cc(-c2cc(Cl)ccc2F)nc2c1OCCN2.
What is the InChIKey of (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?
The InChIKey is NTNZGGYZSFNCCS-JAJJSRBKSA-N. The full InChI is InChI=1S/C14H12ClFN2O.C8H13N3O/c1-8-6-12(10-7-9(15)2-3-11(10)16)18-14-13(8)19-5-4-17-14;1-3-4-7(10)6(5-9)8(12)11-2/h2-3,6-7H,4-5H2,1H3,(H,17,18);3-5H,1,9-10H2,2H3,(H,11,12)/b;6-5+,7-4+.
What are the key properties of (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?
(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 has a molecular weight of 445.93 g/mol, XLogP of 3.26, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162441574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).