(3aR,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one;molecular hydrogen

C22H23FN2O4 — CID 163401877

IUPAC(3aR,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one;molecular hydrogen
SMILESO=C1N[C@@H]2CO[C@@H](C(=O)N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)C[C@@H]2O1.[H][H]
InChIInChI=1S/C22H21FN2O4.H2/c23-15-7-5-14(6-8-15)20-16-4-2-1-3-13(16)9-10-25(20)21(26)19-11-18-17(12-28-19)24-22(27)29-18;/h1-8,17-20H,9-12H2,(H,24,27);1H/t17-,18+,19-,20+;/m1./s1
InChIKeyACSPKMYWJMGSGW-YYNBABITSA-N
MW398.43 g/mol
LogP2.81
Rot. Bonds2

About (3aR,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one;molecular hydrogen

(3aR,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one;molecular hydrogen (PubChem CID 163401877) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is (3aR,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one;molecular hydrogen.

Molecular Properties

Compound Name(3aR,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one;molecular hydrogen
PubChem CID163401877
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name(3aR,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one;molecular hydrogen
SMILESO=C1N[C@@H]2CO[C@@H](C(=O)N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)C[C@@H]2O1.[H][H]
InChIInChI=1S/C22H21FN2O4.H2/c23-15-7-5-14(6-8-15)20-16-4-2-1-3-13(16)9-10-25(20)21(26)19-11-18-17(12-28-19)24-22(27)29-18;/h1-8,17-20H,9-12H2,(H,24,27);1H/t17-,18+,19-,20+;/m1./s1
InChIKeyACSPKMYWJMGSGW-YYNBABITSA-N
XLogP2.81
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one;molecular hydrogen with MolForge

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Related Compounds

(3aS,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one
CID 163402055
[(1S,4S,6R)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401865
[(4aR,7R,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b][1,4]oxazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170451528
(4aS,7R)-7-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,4a,5,7,8,8a-hexahydro-1H-pyrano[3,4-b][1,4]oxazin-3-one
CID 170536883
[(3aR,6R,7aS)-2,3a,4,6,7,7a-hexahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170536918
[(2R,4R,5R)-5-fluoro-4-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 169221338
[(3aS,6R,7aS)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-6-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401808
[(2R,4R,5S)-4-amino-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401966
[(4aS,7R,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163402151
[(4aR,7R,8aS)-1,4-dimethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170536888
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
CID 170536904
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
CID 170537108

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one;molecular hydrogen?
The IUPAC name of (3aR,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one;molecular hydrogen (CID 163401877) is (3aR,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one;molecular hydrogen.
What is the SMILES notation for (3aR,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one;molecular hydrogen?
The canonical SMILES for (3aR,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one;molecular hydrogen is O=C1N[C@@H]2CO[C@@H](C(=O)N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)C[C@@H]2O1.[H][H].
What is the InChIKey of (3aR,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one;molecular hydrogen?
The InChIKey is ACSPKMYWJMGSGW-YYNBABITSA-N. The full InChI is InChI=1S/C22H21FN2O4.H2/c23-15-7-5-14(6-8-15)20-16-4-2-1-3-13(16)9-10-25(20)21(26)19-11-18-17(12-28-19)24-22(27)29-18;/h1-8,17-20H,9-12H2,(H,24,27);1H/t17-,18+,19-,20+;/m1./s1.
What are the key properties of (3aR,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one;molecular hydrogen?
(3aR,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one;molecular hydrogen has a molecular weight of 398.43 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one;molecular hydrogen is sourced from PubChem (CID 163401877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).