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

C16H21FN2O2 — CID 125134962

IUPAC[(1S,3S)-3-aminocyclohexyl]-[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@H]2CCC[C@H](N)C2)c2ccc(F)cc2O1
InChIInChI=1S/C16H21FN2O2/c1-10-9-19(14-6-5-12(17)8-15(14)21-10)16(20)11-3-2-4-13(18)7-11/h5-6,8,10-11,13H,2-4,7,9,18H2,1H3/t10-,11+,13+/m1/s1
InChIKeyFGKBVCSZWBRGLH-MDZLAQPJSA-N
MW292.35 g/mol
LogP2.46
Rot. Bonds1

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

[(1S,3S)-3-aminocyclohexyl]-[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (PubChem CID 125134962) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is [(1S,3S)-3-aminocyclohexyl]-[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.

Molecular Properties

Compound Name[(1S,3S)-3-aminocyclohexyl]-[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
PubChem CID125134962
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name[(1S,3S)-3-aminocyclohexyl]-[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@H]2CCC[C@H](N)C2)c2ccc(F)cc2O1
InChIInChI=1S/C16H21FN2O2/c1-10-9-19(14-6-5-12(17)8-15(14)21-10)16(20)11-3-2-4-13(18)7-11/h5-6,8,10-11,13H,2-4,7,9,18H2,1H3/t10-,11+,13+/m1/s1
InChIKeyFGKBVCSZWBRGLH-MDZLAQPJSA-N
XLogP2.46
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
(3-aminocyclopentyl)-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 119789024
[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-pyrrolidin-3-yl]methanone
CID 124697728
3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride
CID 120501638
[(1S,3R)-3-aminocyclopentyl]-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 124700230
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
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
[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-piperidin-3-yl]methanone
CID 124595642
(3-aminocyclohexyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119888902
(3-aminocyclopentyl)-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
CID 119899709
(3-aminocyclohexyl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone
CID 119738099

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-aminocyclohexyl]-[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The IUPAC name of [(1S,3S)-3-aminocyclohexyl]-[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (CID 125134962) is [(1S,3S)-3-aminocyclohexyl]-[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.
What is the SMILES notation for [(1S,3S)-3-aminocyclohexyl]-[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The canonical SMILES for [(1S,3S)-3-aminocyclohexyl]-[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is C[C@@H]1CN(C(=O)[C@H]2CCC[C@H](N)C2)c2ccc(F)cc2O1.
What is the InChIKey of [(1S,3S)-3-aminocyclohexyl]-[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The InChIKey is FGKBVCSZWBRGLH-MDZLAQPJSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-10-9-19(14-6-5-12(17)8-15(14)21-10)16(20)11-3-2-4-13(18)7-11/h5-6,8,10-11,13H,2-4,7,9,18H2,1H3/t10-,11+,13+/m1/s1.
What are the key properties of [(1S,3S)-3-aminocyclohexyl]-[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
[(1S,3S)-3-aminocyclohexyl]-[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone has a molecular weight of 292.35 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-aminocyclohexyl]-[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is sourced from PubChem (CID 125134962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).