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

C33H39F4N3O6 — CID 134384356

IUPAC5-[(2S)-4-[(6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
SMILESCC(C)Oc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CCC(N3CCN(c4ccc(F)c(C(=O)O)c4)[C@@H](C)C3)CO1)C2
InChIInChI=1S/C33H39F4N3O6/c1-19(2)46-28-13-23(33(35,36)37)12-21-16-39(18-44-29(21)28)31(43)32(22-4-5-22)9-8-25(17-45-32)38-10-11-40(20(3)15-38)24-6-7-27(34)26(14-24)30(41)42/h6-7,12-14,19-20,22,25H,4-5,8-11,15-18H2,1-3H3,(H,41,42)/t20-,25?,32-/m0/s1
InChIKeyZPGMHQPFVVYZLA-NYERODLKSA-N
MW649.68 g/mol
LogP5.55
Rot. Bonds7

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

5-[(2S)-4-[(6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (PubChem CID 134384356) has the molecular formula C33H39F4N3O6 and a molecular weight of 649.68 g/mol. Its IUPAC name is 5-[(2S)-4-[(6S)-6-cyclopropyl-6-[8-propan-2-yloxy-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-[(6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
PubChem CID134384356
Molecular FormulaC33H39F4N3O6
Molecular Weight649.68 g/mol
Exact Mass649.28
IUPAC Name5-[(2S)-4-[(6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
SMILESCC(C)Oc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CCC(N3CCN(c4ccc(F)c(C(=O)O)c4)[C@@H](C)C3)CO1)C2
InChIInChI=1S/C33H39F4N3O6/c1-19(2)46-28-13-23(33(35,36)37)12-21-16-39(18-44-29(21)28)31(43)32(22-4-5-22)9-8-25(17-45-32)38-10-11-40(20(3)15-38)24-6-7-27(34)26(14-24)30(41)42/h6-7,12-14,19-20,22,25H,4-5,8-11,15-18H2,1-3H3,(H,41,42)/t20-,25?,32-/m0/s1
InChIKeyZPGMHQPFVVYZLA-NYERODLKSA-N
XLogP5.55
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.68
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(2S)-4-[(6S)-6-cyclopropyl-6-[8-propan-2-yloxy-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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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-4-[(6S)-6-cyclopropyl-6-[8-propan-2-yloxy-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-[(6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (CID 134384356) is 5-[(2S)-4-[(6S)-6-cyclopropyl-6-[8-propan-2-yloxy-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-[(6S)-6-cyclopropyl-6-[8-propan-2-yloxy-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-[(6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is CC(C)Oc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CCC(N3CCN(c4ccc(F)c(C(=O)O)c4)[C@@H](C)C3)CO1)C2.
What is the InChIKey of 5-[(2S)-4-[(6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The InChIKey is ZPGMHQPFVVYZLA-NYERODLKSA-N. The full InChI is InChI=1S/C33H39F4N3O6/c1-19(2)46-28-13-23(33(35,36)37)12-21-16-39(18-44-29(21)28)31(43)32(22-4-5-22)9-8-25(17-45-32)38-10-11-40(20(3)15-38)24-6-7-27(34)26(14-24)30(41)42/h6-7,12-14,19-20,22,25H,4-5,8-11,15-18H2,1-3H3,(H,41,42)/t20-,25?,32-/m0/s1.
What are the key properties of 5-[(2S)-4-[(6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
5-[(2S)-4-[(6S)-6-cyclopropyl-6-[8-propan-2-yloxy-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 649.68 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-4-[(6S)-6-cyclopropyl-6-[8-propan-2-yloxy-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 134384356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).