(Z)-2-amino-3-(3,6-dihydro-2H-1,4-oxazin-5-yl)-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one

C25H28F3N5O2 — CID 170965231

IUPAC(Z)-2-amino-3-(3,6-dihydro-2H-1,4-oxazin-5-yl)-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one
SMILESC[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)CCN1C(=O)/C(N)=C(/C1=NCCOC1)c1ccccc1
InChIInChI=1S/C25H28F3N5O2/c1-17-9-11-32(21-8-7-19(15-31-21)25(26,27)28)12-13-33(17)24(34)23(29)22(18-5-3-2-4-6-18)20-16-35-14-10-30-20/h2-8,15,17H,9-14,16,29H2,1H3/b23-22-/t17-/m1/s1
InChIKeyYUDKBQFPJJJLET-LBNMDVIHSA-N
MW487.53 g/mol
LogP3.37
Rot. Bonds4

About (Z)-2-amino-3-(3,6-dihydro-2H-1,4-oxazin-5-yl)-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one

(Z)-2-amino-3-(3,6-dihydro-2H-1,4-oxazin-5-yl)-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 170965231) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is (Z)-2-amino-3-(3,6-dihydro-2H-1,4-oxazin-5-yl)-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-amino-3-(3,6-dihydro-2H-1,4-oxazin-5-yl)-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one
PubChem CID170965231
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC Name(Z)-2-amino-3-(3,6-dihydro-2H-1,4-oxazin-5-yl)-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one
SMILESC[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)CCN1C(=O)/C(N)=C(/C1=NCCOC1)c1ccccc1
InChIInChI=1S/C25H28F3N5O2/c1-17-9-11-32(21-8-7-19(15-31-21)25(26,27)28)12-13-33(17)24(34)23(29)22(18-5-3-2-4-6-18)20-16-35-14-10-30-20/h2-8,15,17H,9-14,16,29H2,1H3/b23-22-/t17-/m1/s1
InChIKeyYUDKBQFPJJJLET-LBNMDVIHSA-N
XLogP3.37
TPSA84.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-2-amino-3-(3,6-dihydro-2H-1,4-oxazin-5-yl)-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-amino-3-(2-fluorophenyl)-1-[7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-pyridin-2-ylprop-2-en-1-one
CID 170965307
3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 120549268
[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(2-pyridin-2-ylpyrazolo[1,5-a]pyridin-3-yl)methanone
CID 170965321
(E)-2-methyl-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]prop-2-enoic acid
CID 170873040
morpholin-4-yl-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 165434630
cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 51673380
4-(trifluoromethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
CID 46475049
[2-amino-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]-(2-oxoethyl)carbamic acid
CID 87283969
phenyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2822230
4-(4-phenylpiperazin-1-yl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide
CID 58577214
4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 63721228
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 86625881

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-(3,6-dihydro-2H-1,4-oxazin-5-yl)-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (Z)-2-amino-3-(3,6-dihydro-2H-1,4-oxazin-5-yl)-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one (CID 170965231) is (Z)-2-amino-3-(3,6-dihydro-2H-1,4-oxazin-5-yl)-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-2-amino-3-(3,6-dihydro-2H-1,4-oxazin-5-yl)-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-2-amino-3-(3,6-dihydro-2H-1,4-oxazin-5-yl)-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one is C[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)CCN1C(=O)/C(N)=C(/C1=NCCOC1)c1ccccc1.
What is the InChIKey of (Z)-2-amino-3-(3,6-dihydro-2H-1,4-oxazin-5-yl)-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is YUDKBQFPJJJLET-LBNMDVIHSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c1-17-9-11-32(21-8-7-19(15-31-21)25(26,27)28)12-13-33(17)24(34)23(29)22(18-5-3-2-4-6-18)20-16-35-14-10-30-20/h2-8,15,17H,9-14,16,29H2,1H3/b23-22-/t17-/m1/s1.
What are the key properties of (Z)-2-amino-3-(3,6-dihydro-2H-1,4-oxazin-5-yl)-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one?
(Z)-2-amino-3-(3,6-dihydro-2H-1,4-oxazin-5-yl)-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 487.53 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-(3,6-dihydro-2H-1,4-oxazin-5-yl)-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 170965231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).