1-[5-[[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]pyrrolidin-3-yl]amino]-2-fluorophenyl]-2-hydroxy-2-phenylethanone

C36H37F4N3O5 — CID 122700826

IUPAC1-[5-[[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]pyrrolidin-3-yl]amino]-2-fluorophenyl]-2-hydroxy-2-phenylethanone
SMILESO=C(c1cc(N[C@@H]2CCN([C@@H]3CC[C@@](C(=O)N4COc5ccc(C(F)(F)F)cc5C4)(C4CC4)OC3)C2)ccc1F)C(O)c1ccccc1
InChIInChI=1S/C36H37F4N3O5/c37-30-10-9-26(17-29(30)33(45)32(44)22-4-2-1-3-5-22)41-27-13-15-42(19-27)28-12-14-35(48-20-28,24-6-7-24)34(46)43-18-23-16-25(36(38,39)40)8-11-31(23)47-21-43/h1-5,8-11,16-17,24,27-28,32,41,44H,6-7,12-15,18-21H2/t27-,28-,32?,35+/m1/s1
InChIKeyFVRHCYNHMQYREY-XQMVUSDXSA-N
MW667.70 g/mol
LogP5.95
Rot. Bonds8

About 1-[5-[[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]pyrrolidin-3-yl]amino]-2-fluorophenyl]-2-hydroxy-2-phenylethanone

1-[5-[[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]pyrrolidin-3-yl]amino]-2-fluorophenyl]-2-hydroxy-2-phenylethanone (PubChem CID 122700826) has the molecular formula C36H37F4N3O5 and a molecular weight of 667.70 g/mol. Its IUPAC name is 1-[5-[[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]pyrrolidin-3-yl]amino]-2-fluorophenyl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name1-[5-[[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]pyrrolidin-3-yl]amino]-2-fluorophenyl]-2-hydroxy-2-phenylethanone
PubChem CID122700826
Molecular FormulaC36H37F4N3O5
Molecular Weight667.70 g/mol
Exact Mass667.27
IUPAC Name1-[5-[[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]pyrrolidin-3-yl]amino]-2-fluorophenyl]-2-hydroxy-2-phenylethanone
SMILESO=C(c1cc(N[C@@H]2CCN([C@@H]3CC[C@@](C(=O)N4COc5ccc(C(F)(F)F)cc5C4)(C4CC4)OC3)C2)ccc1F)C(O)c1ccccc1
InChIInChI=1S/C36H37F4N3O5/c37-30-10-9-26(17-29(30)33(45)32(44)22-4-2-1-3-5-22)41-27-13-15-42(19-27)28-12-14-35(48-20-28,24-6-7-24)34(46)43-18-23-16-25(36(38,39)40)8-11-31(23)47-21-43/h1-5,8-11,16-17,24,27-28,32,41,44H,6-7,12-15,18-21H2/t27-,28-,32?,35+/m1/s1
InChIKeyFVRHCYNHMQYREY-XQMVUSDXSA-N
XLogP5.95
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.70
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-[[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]pyrrolidin-3-yl]amino]-2-fluorophenyl]-2-hydroxy-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]pyrrolidin-3-yl]amino]-2-fluorophenyl]-2-hydroxy-2-phenylethanone?
The IUPAC name of 1-[5-[[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]pyrrolidin-3-yl]amino]-2-fluorophenyl]-2-hydroxy-2-phenylethanone (CID 122700826) is 1-[5-[[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]pyrrolidin-3-yl]amino]-2-fluorophenyl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for 1-[5-[[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]pyrrolidin-3-yl]amino]-2-fluorophenyl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for 1-[5-[[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]pyrrolidin-3-yl]amino]-2-fluorophenyl]-2-hydroxy-2-phenylethanone is O=C(c1cc(N[C@@H]2CCN([C@@H]3CC[C@@](C(=O)N4COc5ccc(C(F)(F)F)cc5C4)(C4CC4)OC3)C2)ccc1F)C(O)c1ccccc1.
What is the InChIKey of 1-[5-[[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]pyrrolidin-3-yl]amino]-2-fluorophenyl]-2-hydroxy-2-phenylethanone?
The InChIKey is FVRHCYNHMQYREY-XQMVUSDXSA-N. The full InChI is InChI=1S/C36H37F4N3O5/c37-30-10-9-26(17-29(30)33(45)32(44)22-4-2-1-3-5-22)41-27-13-15-42(19-27)28-12-14-35(48-20-28,24-6-7-24)34(46)43-18-23-16-25(36(38,39)40)8-11-31(23)47-21-43/h1-5,8-11,16-17,24,27-28,32,41,44H,6-7,12-15,18-21H2/t27-,28-,32?,35+/m1/s1.
What are the key properties of 1-[5-[[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]pyrrolidin-3-yl]amino]-2-fluorophenyl]-2-hydroxy-2-phenylethanone?
1-[5-[[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]pyrrolidin-3-yl]amino]-2-fluorophenyl]-2-hydroxy-2-phenylethanone has a molecular weight of 667.70 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]pyrrolidin-3-yl]amino]-2-fluorophenyl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 122700826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).