4-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide

C22H24FN3O2 — CID 90434900

IUPAC4-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide
SMILESCC(=O)N1c2ccc(F)cc2[C@H](Nc2ccc(C(N)=O)cc2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C22H24FN3O2/c1-12-20(25-17-8-5-15(6-9-17)22(24)28)18-11-16(23)7-10-19(18)26(13(2)27)21(12)14-3-4-14/h5-12,14,20-21,25H,3-4H2,1-2H3,(H2,24,28)/t12-,20-,21-/m1/s1
InChIKeyGTNSUPVXYMAFBL-WFGDNEMVSA-N
MW381.45 g/mol
LogP3.86
Rot. Bonds4

About 4-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide

4-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide (PubChem CID 90434900) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is 4-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide
PubChem CID90434900
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name4-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide
SMILESCC(=O)N1c2ccc(F)cc2[C@H](Nc2ccc(C(N)=O)cc2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C22H24FN3O2/c1-12-20(25-17-8-5-15(6-9-17)22(24)28)18-11-16(23)7-10-19(18)26(13(2)27)21(12)14-3-4-14/h5-12,14,20-21,25H,3-4H2,1-2H3,(H2,24,28)/t12-,20-,21-/m1/s1
InChIKeyGTNSUPVXYMAFBL-WFGDNEMVSA-N
XLogP3.86
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide with MolForge

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Launch Full Analysis

Related Compounds

(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(3-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 118660313
(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(2,4-difluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 118660454
1-[(2S,3R)-2-cyclopropyl-4-(4-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 129081475
4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 129081516
4-[(2S,3R,4R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 85472290
1-[2-cyclopropyl-4-(3-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123671063
4-[[(2S,3R)-1-acetyl-2-cyclopropyl-3,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-methylbenzamide
CID 167024686
3-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-1H-pyridin-2-one
CID 118660446
(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(5-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90434961
(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90434912
3-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile
CID 118660349
(3R)-1-acetyl-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 139326202

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide?
The IUPAC name of 4-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide (CID 90434900) is 4-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide.
What is the SMILES notation for 4-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide?
The canonical SMILES for 4-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide is CC(=O)N1c2ccc(F)cc2[C@H](Nc2ccc(C(N)=O)cc2)[C@@H](C)[C@@H]1C1CC1.
What is the InChIKey of 4-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide?
The InChIKey is GTNSUPVXYMAFBL-WFGDNEMVSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-12-20(25-17-8-5-15(6-9-17)22(24)28)18-11-16(23)7-10-19(18)26(13(2)27)21(12)14-3-4-14/h5-12,14,20-21,25H,3-4H2,1-2H3,(H2,24,28)/t12-,20-,21-/m1/s1.
What are the key properties of 4-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide?
4-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide has a molecular weight of 381.45 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide is sourced from PubChem (CID 90434900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).