1-[(2S,4R)-4-(1,3-benzoxazol-2-ylamino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C19H19N3O2 — CID 139907916

IUPAC1-[(2S,4R)-4-(1,3-benzoxazol-2-ylamino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@H](Nc2nc3ccccc3o2)C[C@@H]1C
InChIInChI=1S/C19H19N3O2/c1-12-11-16(14-7-3-5-9-17(14)22(12)13(2)23)21-19-20-15-8-4-6-10-18(15)24-19/h3-10,12,16H,11H2,1-2H3,(H,20,21)/t12-,16+/m0/s1
InChIKeyRXDWWXUPLGEIJQ-BLLLJJGKSA-N
MW321.38 g/mol
LogP4.13
Rot. Bonds2

About 1-[(2S,4R)-4-(1,3-benzoxazol-2-ylamino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,4R)-4-(1,3-benzoxazol-2-ylamino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 139907916) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-[(2S,4R)-4-(1,3-benzoxazol-2-ylamino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-(1,3-benzoxazol-2-ylamino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID139907916
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name1-[(2S,4R)-4-(1,3-benzoxazol-2-ylamino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@H](Nc2nc3ccccc3o2)C[C@@H]1C
InChIInChI=1S/C19H19N3O2/c1-12-11-16(14-7-3-5-9-17(14)22(12)13(2)23)21-19-20-15-8-4-6-10-18(15)24-19/h3-10,12,16H,11H2,1-2H3,(H,20,21)/t12-,16+/m0/s1
InChIKeyRXDWWXUPLGEIJQ-BLLLJJGKSA-N
XLogP4.13
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-(1,3-benzoxazol-2-ylamino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-4-(1,3-benzoxazol-2-ylamino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 139907916) is 1-[(2S,4R)-4-(1,3-benzoxazol-2-ylamino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-(1,3-benzoxazol-2-ylamino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-4-(1,3-benzoxazol-2-ylamino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccccc2[C@H](Nc2nc3ccccc3o2)C[C@@H]1C.
What is the InChIKey of 1-[(2S,4R)-4-(1,3-benzoxazol-2-ylamino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is RXDWWXUPLGEIJQ-BLLLJJGKSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-12-11-16(14-7-3-5-9-17(14)22(12)13(2)23)21-19-20-15-8-4-6-10-18(15)24-19/h3-10,12,16H,11H2,1-2H3,(H,20,21)/t12-,16+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-(1,3-benzoxazol-2-ylamino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,4R)-4-(1,3-benzoxazol-2-ylamino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 321.38 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-(1,3-benzoxazol-2-ylamino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 139907916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).