(3R)-3-amino-1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one

C23H28FN3O2 — CID 67568586

IUPAC(3R)-3-amino-1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCCC1CN1CCOc2ccccc21)Cc1ccccc1F
InChIInChI=1S/C23H28FN3O2/c24-20-8-2-1-6-17(20)14-18(25)15-23(28)27-11-5-7-19(27)16-26-12-13-29-22-10-4-3-9-21(22)26/h1-4,6,8-10,18-19H,5,7,11-16,25H2/t18-,19?/m1/s1
InChIKeySQKZYODQDRAHRL-MRTLOADZSA-N
MW397.49 g/mol
LogP2.98
Rot. Bonds6

About (3R)-3-amino-1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one

(3R)-3-amino-1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one (PubChem CID 67568586) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is (3R)-3-amino-1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
PubChem CID67568586
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name(3R)-3-amino-1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCCC1CN1CCOc2ccccc21)Cc1ccccc1F
InChIInChI=1S/C23H28FN3O2/c24-20-8-2-1-6-17(20)14-18(25)15-23(28)27-11-5-7-19(27)16-26-12-13-29-22-10-4-3-9-21(22)26/h1-4,6,8-10,18-19H,5,7,11-16,25H2/t18-,19?/m1/s1
InChIKeySQKZYODQDRAHRL-MRTLOADZSA-N
XLogP2.98
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 70207962
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide
CID 45269961
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide
CID 71168416
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 44561118
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide
CID 45269122
(3R)-3-amino-4-(2-fluorophenyl)-1-[2-[[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)amino]methyl]pyrrolidin-1-yl]butan-1-one
CID 59651765
3-amino-1-[(2S)-2-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid
CID 143151390
(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 59650676
(3R)-3-amino-1-(2-benzylpyrrolidin-1-yl)-4-(2-phosphanylphenyl)butan-1-one
CID 143290719
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 10178068
1-(2-ethylpyrrolidin-1-yl)-2-(2-fluorophenyl)ethanone
CID 110671110
(3R)-3-amino-4-(2-fluorophenyl)-1-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 143151309

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one (CID 67568586) is (3R)-3-amino-1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCCC1CN1CCOc2ccccc21)Cc1ccccc1F.
What is the InChIKey of (3R)-3-amino-1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The InChIKey is SQKZYODQDRAHRL-MRTLOADZSA-N. The full InChI is InChI=1S/C23H28FN3O2/c24-20-8-2-1-6-17(20)14-18(25)15-23(28)27-11-5-7-19(27)16-26-12-13-29-22-10-4-3-9-21(22)26/h1-4,6,8-10,18-19H,5,7,11-16,25H2/t18-,19?/m1/s1.
What are the key properties of (3R)-3-amino-1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
(3R)-3-amino-1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one has a molecular weight of 397.49 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one is sourced from PubChem (CID 67568586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).