6-(2-fluoroethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-2-amine

C26H27FN6O2 — CID 75288703

IUPAC6-(2-fluoroethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)OC(c2ccccc2)CN(CCF)C3)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H27FN6O2/c1-18-14-33(17-29-18)22-9-8-21(12-23(22)34-2)30-26-28-13-20-15-32(11-10-27)16-24(35-25(20)31-26)19-6-4-3-5-7-19/h3-9,12-14,17,24H,10-11,15-16H2,1-2H3,(H,28,30,31)
InChIKeyRAKKMQDLSFKRDP-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.63
Rot. Bonds7

About 6-(2-fluoroethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-2-amine

6-(2-fluoroethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-2-amine (PubChem CID 75288703) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is 6-(2-fluoroethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-2-amine.

Molecular Properties

Compound Name6-(2-fluoroethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-2-amine
PubChem CID75288703
Molecular FormulaC26H27FN6O2
Molecular Weight474.54 g/mol
Exact Mass474.22
IUPAC Name6-(2-fluoroethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)OC(c2ccccc2)CN(CCF)C3)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H27FN6O2/c1-18-14-33(17-29-18)22-9-8-21(12-23(22)34-2)30-26-28-13-20-15-32(11-10-27)16-24(35-25(20)31-26)19-6-4-3-5-7-19/h3-9,12-14,17,24H,10-11,15-16H2,1-2H3,(H,28,30,31)
InChIKeyRAKKMQDLSFKRDP-UHFFFAOYSA-N
XLogP4.63
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(2-fluoroethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-2-amine with MolForge

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Related Compounds

2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]ethyl-methylidene-prop-1-en-2-ylazanium
CID 91576614
(7R)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-(phenoxymethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118246283
7-(3,5-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118238186
benzene;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen
CID 144890338
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-phenylpurin-2-amine
CID 178075687
7-(methoxymethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 123144528
4,6-dichloro-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3,5-triazin-2-amine
CID 87317448
ethanol;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine
CID 161353726
7-cyclobutyl-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 123965914
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine
CID 118011296
14-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2,10-dimethyl-4,7-dioxa-2,10,13,15-tetrazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
CID 123926016
7-(4-fluoro-4-methylcyclohexyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 144890397

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoroethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-2-amine?
The IUPAC name of 6-(2-fluoroethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-2-amine (CID 75288703) is 6-(2-fluoroethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-2-amine.
What is the SMILES notation for 6-(2-fluoroethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-2-amine?
The canonical SMILES for 6-(2-fluoroethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-2-amine is COc1cc(Nc2ncc3c(n2)OC(c2ccccc2)CN(CCF)C3)ccc1-n1cnc(C)c1.
What is the InChIKey of 6-(2-fluoroethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-2-amine?
The InChIKey is RAKKMQDLSFKRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-18-14-33(17-29-18)22-9-8-21(12-23(22)34-2)30-26-28-13-20-15-32(11-10-27)16-24(35-25(20)31-26)19-6-4-3-5-7-19/h3-9,12-14,17,24H,10-11,15-16H2,1-2H3,(H,28,30,31).
What are the key properties of 6-(2-fluoroethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-2-amine?
6-(2-fluoroethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-2-amine has a molecular weight of 474.54 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoroethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-2-amine is sourced from PubChem (CID 75288703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).