[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-pyrrolidin-3-yl]methanone

C14H17FN2O2 — CID 124697728

IUPAC[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-pyrrolidin-3-yl]methanone
SMILESC[C@H]1CN(C(=O)[C@@H]2CCNC2)c2ccc(F)cc2O1
InChIInChI=1S/C14H17FN2O2/c1-9-8-17(14(18)10-4-5-16-7-10)12-3-2-11(15)6-13(12)19-9/h2-3,6,9-10,16H,4-5,7-8H2,1H3/t9-,10+/m0/s1
InChIKeyHPKOTKSKQUZOOM-VHSXEESVSA-N
MW264.30 g/mol
LogP1.55
Rot. Bonds1

About [(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-pyrrolidin-3-yl]methanone

[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-pyrrolidin-3-yl]methanone (PubChem CID 124697728) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is [(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-pyrrolidin-3-yl]methanone
PubChem CID124697728
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Name[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-pyrrolidin-3-yl]methanone
SMILESC[C@H]1CN(C(=O)[C@@H]2CCNC2)c2ccc(F)cc2O1
InChIInChI=1S/C14H17FN2O2/c1-9-8-17(14(18)10-4-5-16-7-10)12-3-2-11(15)6-13(12)19-9/h2-3,6,9-10,16H,4-5,7-8H2,1H3/t9-,10+/m0/s1
InChIKeyHPKOTKSKQUZOOM-VHSXEESVSA-N
XLogP1.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-pyrrolidin-3-yl]methanone with MolForge

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Related Compounds

(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120636162
[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-piperidin-3-yl]methanone
CID 124595642
[(1S,3S)-3-aminocyclohexyl]-[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 125134962
(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-piperidin-4-ylmethanone
CID 82274959
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 119804230
(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-piperidin-4-ylmethanone
CID 83762011
3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride
CID 120501638
4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
CID 119335373
4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
CID 120563413
(3-aminocyclopentyl)-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 119789024
[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-pyrrolidin-3-ylmethanone;dihydrochloride
CID 119888948
4-[(3S)-piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 81133693

Frequently Asked Questions

What is the IUPAC name of [(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-pyrrolidin-3-yl]methanone?
The IUPAC name of [(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-pyrrolidin-3-yl]methanone (CID 124697728) is [(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-pyrrolidin-3-yl]methanone.
What is the SMILES notation for [(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-pyrrolidin-3-yl]methanone?
The canonical SMILES for [(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-pyrrolidin-3-yl]methanone is C[C@H]1CN(C(=O)[C@@H]2CCNC2)c2ccc(F)cc2O1.
What is the InChIKey of [(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-pyrrolidin-3-yl]methanone?
The InChIKey is HPKOTKSKQUZOOM-VHSXEESVSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-9-8-17(14(18)10-4-5-16-7-10)12-3-2-11(15)6-13(12)19-9/h2-3,6,9-10,16H,4-5,7-8H2,1H3/t9-,10+/m0/s1.
What are the key properties of [(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-pyrrolidin-3-yl]methanone?
[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-pyrrolidin-3-yl]methanone has a molecular weight of 264.30 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-pyrrolidin-3-yl]methanone is sourced from PubChem (CID 124697728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).