7-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one

C20H23N3O2 — CID 99854695

IUPAC7-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESC[C@H](c1ccccc1)N1CC[C@@H](Nc2ccc3c(c2)OCC(=O)N3)C1
InChIInChI=1S/C20H23N3O2/c1-14(15-5-3-2-4-6-15)23-10-9-17(12-23)21-16-7-8-18-19(11-16)25-13-20(24)22-18/h2-8,11,14,17,21H,9-10,12-13H2,1H3,(H,22,24)/t14-,17-/m1/s1
InChIKeyCFERQOTZURSPBJ-RHSMWYFYSA-N
MW337.42 g/mol
LogP3.26
Rot. Bonds4

About 7-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one

7-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one (PubChem CID 99854695) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 7-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one
PubChem CID99854695
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name7-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESC[C@H](c1ccccc1)N1CC[C@@H](Nc2ccc3c(c2)OCC(=O)N3)C1
InChIInChI=1S/C20H23N3O2/c1-14(15-5-3-2-4-6-15)23-10-9-17(12-23)21-16-7-8-18-19(11-16)25-13-20(24)22-18/h2-8,11,14,17,21H,9-10,12-13H2,1H3,(H,22,24)/t14-,17-/m1/s1
InChIKeyCFERQOTZURSPBJ-RHSMWYFYSA-N
XLogP3.26
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one (CID 99854695) is 7-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one is C[C@H](c1ccccc1)N1CC[C@@H](Nc2ccc3c(c2)OCC(=O)N3)C1.
What is the InChIKey of 7-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is CFERQOTZURSPBJ-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-14(15-5-3-2-4-6-15)23-10-9-17(12-23)21-16-7-8-18-19(11-16)25-13-20(24)22-18/h2-8,11,14,17,21H,9-10,12-13H2,1H3,(H,22,24)/t14-,17-/m1/s1.
What are the key properties of 7-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one?
7-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 337.42 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 99854695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).