5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid

C32H37F4N3O6 — CID 122700875

IUPAC5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
SMILESCCOc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CCN(c4ccc(F)c(C(=O)O)c4)[C@@H](C)C3)CO1)C2
InChIInChI=1S/C32H37F4N3O6/c1-3-43-27-13-22(32(34,35)36)12-20-16-38(18-44-28(20)27)30(42)31(21-4-5-21)9-8-24(17-45-31)37-10-11-39(19(2)15-37)23-6-7-26(33)25(14-23)29(40)41/h6-7,12-14,19,21,24H,3-5,8-11,15-18H2,1-2H3,(H,40,41)/t19-,24+,31-/m0/s1
InChIKeyMOAGXZKZSPICPF-ZDMXFWBMSA-N
MW635.66 g/mol
LogP5.16
Rot. Bonds7

About 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid

5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (PubChem CID 122700875) has the molecular formula C32H37F4N3O6 and a molecular weight of 635.66 g/mol. Its IUPAC name is 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
PubChem CID122700875
Molecular FormulaC32H37F4N3O6
Molecular Weight635.66 g/mol
Exact Mass635.26
IUPAC Name5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
SMILESCCOc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CCN(c4ccc(F)c(C(=O)O)c4)[C@@H](C)C3)CO1)C2
InChIInChI=1S/C32H37F4N3O6/c1-3-43-27-13-22(32(34,35)36)12-20-16-38(18-44-28(20)27)30(42)31(21-4-5-21)9-8-24(17-45-31)37-10-11-39(19(2)15-37)23-6-7-26(33)25(14-23)29(40)41/h6-7,12-14,19,21,24H,3-5,8-11,15-18H2,1-2H3,(H,40,41)/t19-,24+,31-/m0/s1
InChIKeyMOAGXZKZSPICPF-ZDMXFWBMSA-N
XLogP5.16
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.66
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-tert-butoxy-2-[4-(8-fluoro-5-methyl-chroman-6-yl)-2-methyl-1-oxo-7-(1-piperidyl)-3-isoquinolyl]acetic acid
CID 68352829
(2S)-2-tert-butoxy-2-[4-(8-fluoro-5-methyl-chroman-6-yl)-2-methyl-7-morpholino-1-oxo-3-isoquinolyl]acetic acid
CID 68352852
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-7-piperidin-1-ylisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 77466318
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-morpholin-4-yl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 77466331
3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid
CID 122700534
5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid
CID 122700620
(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
CID 122700622
3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid
CID 122700654
2-[5-[[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]pyrrolidin-3-yl]amino]-2-fluorophenyl]-2-hydroxy-1-phenylethanone
CID 122700824
1-[5-[[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]pyrrolidin-3-yl]amino]-2-fluorophenyl]-2-hydroxy-2-phenylethanone
CID 122700826
5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
CID 122700953
5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid
CID 122700955

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (CID 122700875) is 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is CCOc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CCN(c4ccc(F)c(C(=O)O)c4)[C@@H](C)C3)CO1)C2.
What is the InChIKey of 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The InChIKey is MOAGXZKZSPICPF-ZDMXFWBMSA-N. The full InChI is InChI=1S/C32H37F4N3O6/c1-3-43-27-13-22(32(34,35)36)12-20-16-38(18-44-28(20)27)30(42)31(21-4-5-21)9-8-24(17-45-31)37-10-11-39(19(2)15-37)23-6-7-26(33)25(14-23)29(40)41/h6-7,12-14,19,21,24H,3-5,8-11,15-18H2,1-2H3,(H,40,41)/t19-,24+,31-/m0/s1.
What are the key properties of 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid has a molecular weight of 635.66 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 122700875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).