6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]anilino]-3-methyl-1,3-benzoxazol-2-one

C20H21N3O2 — CID 167300489

IUPAC6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]anilino]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(Nc3ccc(N4C[C@H]5CC[C@@H]4C5)cc3)ccc21
InChIInChI=1S/C20H21N3O2/c1-22-18-9-5-15(11-19(18)25-20(22)24)21-14-3-7-16(8-4-14)23-12-13-2-6-17(23)10-13/h3-5,7-9,11,13,17,21H,2,6,10,12H2,1H3/t13-,17+/m0/s1
InChIKeyPILNWBYXXMZOFW-SUMWQHHRSA-N
MW335.41 g/mol
LogP3.86
Rot. Bonds3

About 6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]anilino]-3-methyl-1,3-benzoxazol-2-one

6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]anilino]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 167300489) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]anilino]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]anilino]-3-methyl-1,3-benzoxazol-2-one
PubChem CID167300489
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]anilino]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(Nc3ccc(N4C[C@H]5CC[C@@H]4C5)cc3)ccc21
InChIInChI=1S/C20H21N3O2/c1-22-18-9-5-15(11-19(18)25-20(22)24)21-14-3-7-16(8-4-14)23-12-13-2-6-17(23)10-13/h3-5,7-9,11,13,17,21H,2,6,10,12H2,1H3/t13-,17+/m0/s1
InChIKeyPILNWBYXXMZOFW-SUMWQHHRSA-N
XLogP3.86
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-6-(4-nitroanilino)-1,3-benzoxazol-2-one
CID 133453796
N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperidine-4-carboxamide;hydrochloride
CID 119312603
3-methyl-6-(pyrrolidin-3-ylmethylamino)-1,3-benzoxazol-2-one
CID 115208617
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-N-methylethanamine
CID 54980919
3-amino-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)cyclopentane-1-carboxamide
CID 119764734
3-methyl-6-(2-pyrrolidin-3-ylethylamino)-1,3-benzoxazol-2-one
CID 115210603
2-(1-hydroxycyclopentyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetamide
CID 111430879
1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-(oxan-4-yl)urea
CID 110608289
6-[hydroxy(piperidin-4-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62299129
N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(1,1-difluoroethyl)pyrimidin-2-amine
CID 166331256
2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane
CID 123155106
N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 119312607

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]anilino]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]anilino]-3-methyl-1,3-benzoxazol-2-one (CID 167300489) is 6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]anilino]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]anilino]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]anilino]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(Nc3ccc(N4C[C@H]5CC[C@@H]4C5)cc3)ccc21.
What is the InChIKey of 6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]anilino]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is PILNWBYXXMZOFW-SUMWQHHRSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-22-18-9-5-15(11-19(18)25-20(22)24)21-14-3-7-16(8-4-14)23-12-13-2-6-17(23)10-13/h3-5,7-9,11,13,17,21H,2,6,10,12H2,1H3/t13-,17+/m0/s1.
What are the key properties of 6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]anilino]-3-methyl-1,3-benzoxazol-2-one?
6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]anilino]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 335.41 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]anilino]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 167300489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).