2-[(4R,4aR,5R,6S,8aR)-5-[(E)-2-[5-(2-cyano-3-pyridinyl)-2-pyridinyl]ethenyl]-7,7-difluoro-2-hydroxy-4,6-dimethyl-3,4,4a,5,6,8-hexahydro-2H-benzo[e][1,3]oxazin-8a-yl]acetamide

C25H27F2N5O3 — CID 121291849

IUPAC2-[(4R,4aR,5R,6S,8aR)-5-[(E)-2-[5-(2-cyano-3-pyridinyl)-2-pyridinyl]ethenyl]-7,7-difluoro-2-hydroxy-4,6-dimethyl-3,4,4a,5,6,8-hexahydro-2H-benzo[e][1,3]oxazin-8a-yl]acetamide
SMILESC[C@H]1NC(O)O[C@]2(CC(N)=O)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4cccnc4C#N)cn3)[C@H]12
InChIInChI=1S/C25H27F2N5O3/c1-14-18(8-7-17-6-5-16(12-31-17)19-4-3-9-30-20(19)11-28)22-15(2)32-23(34)35-24(22,10-21(29)33)13-25(14,26)27/h3-9,12,14-15,18,22-23,32,34H,10,13H2,1-2H3,(H2,29,33)/b8-7+/t14-,15+,18-,22-,23?,24+/m0/s1
InChIKeyDWPBWPZAJVTBBA-MPRGBXSMSA-N
MW483.52 g/mol
LogP2.83
Rot. Bonds5

About 2-[(4R,4aR,5R,6S,8aR)-5-[(E)-2-[5-(2-cyano-3-pyridinyl)-2-pyridinyl]ethenyl]-7,7-difluoro-2-hydroxy-4,6-dimethyl-3,4,4a,5,6,8-hexahydro-2H-benzo[e][1,3]oxazin-8a-yl]acetamide

2-[(4R,4aR,5R,6S,8aR)-5-[(E)-2-[5-(2-cyano-3-pyridinyl)-2-pyridinyl]ethenyl]-7,7-difluoro-2-hydroxy-4,6-dimethyl-3,4,4a,5,6,8-hexahydro-2H-benzo[e][1,3]oxazin-8a-yl]acetamide (PubChem CID 121291849) has the molecular formula C25H27F2N5O3 and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-[(4R,4aR,5R,6S,8aR)-5-[(E)-2-[5-(2-cyano-3-pyridinyl)-2-pyridinyl]ethenyl]-7,7-difluoro-2-hydroxy-4,6-dimethyl-3,4,4a,5,6,8-hexahydro-2H-benzo[e][1,3]oxazin-8a-yl]acetamide.

Molecular Properties

Compound Name2-[(4R,4aR,5R,6S,8aR)-5-[(E)-2-[5-(2-cyano-3-pyridinyl)-2-pyridinyl]ethenyl]-7,7-difluoro-2-hydroxy-4,6-dimethyl-3,4,4a,5,6,8-hexahydro-2H-benzo[e][1,3]oxazin-8a-yl]acetamide
PubChem CID121291849
Molecular FormulaC25H27F2N5O3
Molecular Weight483.52 g/mol
Exact Mass483.21
IUPAC Name2-[(4R,4aR,5R,6S,8aR)-5-[(E)-2-[5-(2-cyano-3-pyridinyl)-2-pyridinyl]ethenyl]-7,7-difluoro-2-hydroxy-4,6-dimethyl-3,4,4a,5,6,8-hexahydro-2H-benzo[e][1,3]oxazin-8a-yl]acetamide
SMILESC[C@H]1NC(O)O[C@]2(CC(N)=O)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4cccnc4C#N)cn3)[C@H]12
InChIInChI=1S/C25H27F2N5O3/c1-14-18(8-7-17-6-5-16(12-31-17)19-4-3-9-30-20(19)11-28)22-15(2)32-23(34)35-24(22,10-21(29)33)13-25(14,26)27/h3-9,12,14-15,18,22-23,32,34H,10,13H2,1-2H3,(H2,29,33)/b8-7+/t14-,15+,18-,22-,23?,24+/m0/s1
InChIKeyDWPBWPZAJVTBBA-MPRGBXSMSA-N
XLogP2.83
TPSA134.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(4R,4aR,5R,6S,8aR)-5-[(E)-2-[5-(2-cyano-3-pyridinyl)-2-pyridinyl]ethenyl]-7,7-difluoro-2-hydroxy-4,6-dimethyl-3,4,4a,5,6,8-hexahydro-2H-benzo[e][1,3]oxazin-8a-yl]acetamide with MolForge

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Related Compounds

2-[(3R,3aR,4S,5S,7aR)-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-6,6-difluoro-3,5-dimethyl-1,1-dioxo-2,3,3a,4,5,7-hexahydro-1,2-benzothiazol-7a-yl]acetic acid
CID 121284279
2-[(3R,3aR,4S,5S,7aR)-6,6-difluoro-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dihydroxy-3,5-dimethyl-2,3,3a,4,5,7-hexahydro-1,2-benzothiazol-7a-yl]acetamide
CID 130339014
tert-butyl (3R,3aR,4S,5S,7aR)-7a-(2-amino-2-oxoethyl)-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-1,1-dioxo-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate
CID 121284268
tert-butyl (1E,3R,3aR,4S,5S,7aS)-7a-(2-amino-2-oxoethyl)-1-ethylidene-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate
CID 145063198
N-[(1R,3aS,6S,7R,7aS)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-4-fluorobenzamide
CID 121335759
2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-7a-(pyrimidin-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 121335746
6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1,2-benzothiazole;3-(6-ethenyl-3-pyridinyl)pyridine-2-carbonitrile
CID 145064483
2-[6-[2-[(3R,3aS,4R,5S,7aR)-7a-(3-tert-butyl-1H-pyrazol-5-yl)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 154056578
2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-7a-(2,3-dihydrotetrazol-1-yl)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 130351697
(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-(1,3-thiazol-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
CID 121335535
(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-7a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
CID 121335514
(1R,4R,5S,6R,7S)-8-fluoro-6-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4,7-dimethyl-3-oxa-9-azatricyclo[6.3.1.01,5]dodecane-2,10-dione
CID 130206715

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,4aR,5R,6S,8aR)-5-[(E)-2-[5-(2-cyano-3-pyridinyl)-2-pyridinyl]ethenyl]-7,7-difluoro-2-hydroxy-4,6-dimethyl-3,4,4a,5,6,8-hexahydro-2H-benzo[e][1,3]oxazin-8a-yl]acetamide?
The IUPAC name of 2-[(4R,4aR,5R,6S,8aR)-5-[(E)-2-[5-(2-cyano-3-pyridinyl)-2-pyridinyl]ethenyl]-7,7-difluoro-2-hydroxy-4,6-dimethyl-3,4,4a,5,6,8-hexahydro-2H-benzo[e][1,3]oxazin-8a-yl]acetamide (CID 121291849) is 2-[(4R,4aR,5R,6S,8aR)-5-[(E)-2-[5-(2-cyano-3-pyridinyl)-2-pyridinyl]ethenyl]-7,7-difluoro-2-hydroxy-4,6-dimethyl-3,4,4a,5,6,8-hexahydro-2H-benzo[e][1,3]oxazin-8a-yl]acetamide.
What is the SMILES notation for 2-[(4R,4aR,5R,6S,8aR)-5-[(E)-2-[5-(2-cyano-3-pyridinyl)-2-pyridinyl]ethenyl]-7,7-difluoro-2-hydroxy-4,6-dimethyl-3,4,4a,5,6,8-hexahydro-2H-benzo[e][1,3]oxazin-8a-yl]acetamide?
The canonical SMILES for 2-[(4R,4aR,5R,6S,8aR)-5-[(E)-2-[5-(2-cyano-3-pyridinyl)-2-pyridinyl]ethenyl]-7,7-difluoro-2-hydroxy-4,6-dimethyl-3,4,4a,5,6,8-hexahydro-2H-benzo[e][1,3]oxazin-8a-yl]acetamide is C[C@H]1NC(O)O[C@]2(CC(N)=O)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4cccnc4C#N)cn3)[C@H]12.
What is the InChIKey of 2-[(4R,4aR,5R,6S,8aR)-5-[(E)-2-[5-(2-cyano-3-pyridinyl)-2-pyridinyl]ethenyl]-7,7-difluoro-2-hydroxy-4,6-dimethyl-3,4,4a,5,6,8-hexahydro-2H-benzo[e][1,3]oxazin-8a-yl]acetamide?
The InChIKey is DWPBWPZAJVTBBA-MPRGBXSMSA-N. The full InChI is InChI=1S/C25H27F2N5O3/c1-14-18(8-7-17-6-5-16(12-31-17)19-4-3-9-30-20(19)11-28)22-15(2)32-23(34)35-24(22,10-21(29)33)13-25(14,26)27/h3-9,12,14-15,18,22-23,32,34H,10,13H2,1-2H3,(H2,29,33)/b8-7+/t14-,15+,18-,22-,23?,24+/m0/s1.
What are the key properties of 2-[(4R,4aR,5R,6S,8aR)-5-[(E)-2-[5-(2-cyano-3-pyridinyl)-2-pyridinyl]ethenyl]-7,7-difluoro-2-hydroxy-4,6-dimethyl-3,4,4a,5,6,8-hexahydro-2H-benzo[e][1,3]oxazin-8a-yl]acetamide?
2-[(4R,4aR,5R,6S,8aR)-5-[(E)-2-[5-(2-cyano-3-pyridinyl)-2-pyridinyl]ethenyl]-7,7-difluoro-2-hydroxy-4,6-dimethyl-3,4,4a,5,6,8-hexahydro-2H-benzo[e][1,3]oxazin-8a-yl]acetamide has a molecular weight of 483.52 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,4aR,5R,6S,8aR)-5-[(E)-2-[5-(2-cyano-3-pyridinyl)-2-pyridinyl]ethenyl]-7,7-difluoro-2-hydroxy-4,6-dimethyl-3,4,4a,5,6,8-hexahydro-2H-benzo[e][1,3]oxazin-8a-yl]acetamide is sourced from PubChem (CID 121291849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).