(Z,2E)-4-amino-2-(aminomethylidene)-5,5,5-trifluoro-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pent-3-enamide

C25H27F3N4O3 — CID 145333088

IUPAC(Z,2E)-4-amino-2-(aminomethylidene)-5,5,5-trifluoro-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pent-3-enamide
SMILESCc1ccc(NC(=O)C(/C=C(\N)C(F)(F)F)=C/N)cc1-c1ccc2c(c1)N1CCOCC1CC2O
InChIInChI=1S/C25H27F3N4O3/c1-14-2-4-17(31-24(34)16(12-29)9-23(30)25(26,27)28)10-20(14)15-3-5-19-21(8-15)32-6-7-35-13-18(32)11-22(19)33/h2-5,8-10,12,18,22,33H,6-7,11,13,29-30H2,1H3,(H,31,34)/b16-12+,23-9-
InChIKeyLPDRIKHFTKSEKN-SYWWYUPTSA-N
MW488.51 g/mol
LogP3.49
Rot. Bonds4

About (Z,2E)-4-amino-2-(aminomethylidene)-5,5,5-trifluoro-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pent-3-enamide

(Z,2E)-4-amino-2-(aminomethylidene)-5,5,5-trifluoro-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pent-3-enamide (PubChem CID 145333088) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is (Z,2E)-4-amino-2-(aminomethylidene)-5,5,5-trifluoro-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pent-3-enamide.

Molecular Properties

Compound Name(Z,2E)-4-amino-2-(aminomethylidene)-5,5,5-trifluoro-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pent-3-enamide
PubChem CID145333088
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC Name(Z,2E)-4-amino-2-(aminomethylidene)-5,5,5-trifluoro-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pent-3-enamide
SMILESCc1ccc(NC(=O)C(/C=C(\N)C(F)(F)F)=C/N)cc1-c1ccc2c(c1)N1CCOCC1CC2O
InChIInChI=1S/C25H27F3N4O3/c1-14-2-4-17(31-24(34)16(12-29)9-23(30)25(26,27)28)10-20(14)15-3-5-19-21(8-15)32-6-7-35-13-18(32)11-22(19)33/h2-5,8-10,12,18,22,33H,6-7,11,13,29-30H2,1H3,(H,31,34)/b16-12+,23-9-
InChIKeyLPDRIKHFTKSEKN-SYWWYUPTSA-N
XLogP3.49
TPSA113.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 53.49
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'}

Analyze (Z,2E)-4-amino-2-(aminomethylidene)-5,5,5-trifluoro-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pent-3-enamide with MolForge

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Related Compounds

N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129248690
N-[3-[(4aS,6S)-6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 129271834
N-[3-[(4aR,6R)-6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 129248915
N-[3-[(4aR,6R)-6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 129271923
N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 129271853
N-[3-(6-amino-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129271848
2-(2-cyanopropan-2-yl)-N-[5-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
CID 137361901
N-[3-[(4aR,6R)-6-methyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129272305
N-[3-[(4aR,6S)-6-methyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129272376
N-[5-[(5aS,7R)-7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129271973
(Z,2E)-4-amino-2-(aminomethylidene)-N-[3-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-4-methylphenyl]-5-fluoro-5-methylhex-3-enamide
CID 155216212
(Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-5-methylhex-3-enamide
CID 155216219

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-4-amino-2-(aminomethylidene)-5,5,5-trifluoro-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pent-3-enamide?
The IUPAC name of (Z,2E)-4-amino-2-(aminomethylidene)-5,5,5-trifluoro-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pent-3-enamide (CID 145333088) is (Z,2E)-4-amino-2-(aminomethylidene)-5,5,5-trifluoro-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pent-3-enamide.
What is the SMILES notation for (Z,2E)-4-amino-2-(aminomethylidene)-5,5,5-trifluoro-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pent-3-enamide?
The canonical SMILES for (Z,2E)-4-amino-2-(aminomethylidene)-5,5,5-trifluoro-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pent-3-enamide is Cc1ccc(NC(=O)C(/C=C(\N)C(F)(F)F)=C/N)cc1-c1ccc2c(c1)N1CCOCC1CC2O.
What is the InChIKey of (Z,2E)-4-amino-2-(aminomethylidene)-5,5,5-trifluoro-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pent-3-enamide?
The InChIKey is LPDRIKHFTKSEKN-SYWWYUPTSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-14-2-4-17(31-24(34)16(12-29)9-23(30)25(26,27)28)10-20(14)15-3-5-19-21(8-15)32-6-7-35-13-18(32)11-22(19)33/h2-5,8-10,12,18,22,33H,6-7,11,13,29-30H2,1H3,(H,31,34)/b16-12+,23-9-.
What are the key properties of (Z,2E)-4-amino-2-(aminomethylidene)-5,5,5-trifluoro-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pent-3-enamide?
(Z,2E)-4-amino-2-(aminomethylidene)-5,5,5-trifluoro-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pent-3-enamide has a molecular weight of 488.51 g/mol, XLogP of 3.49, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-4-amino-2-(aminomethylidene)-5,5,5-trifluoro-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pent-3-enamide is sourced from PubChem (CID 145333088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).