methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate

C32H34F7N3O5 — CID 164768912

IUPACmethyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(N2CCN([C@@H]3CC[C@@](C(=O)N4COc5c(cc(C(F)(F)F)cc5C(F)(F)F)C4)(C4CC4)OC3)C[C@@H]2C)ccc1F
InChIInChI=1S/C32H34F7N3O5/c1-18-14-40(9-10-42(18)22-5-6-26(33)24(13-22)28(43)45-2)23-7-8-30(47-16-23,20-3-4-20)29(44)41-15-19-11-21(31(34,35)36)12-25(32(37,38)39)27(19)46-17-41/h5-6,11-13,18,20,23H,3-4,7-10,14-17H2,1-2H3/t18-,23+,30-/m0/s1
InChIKeyIIYVCJDVBRUCDA-WBBHVKTFSA-N
MW673.63 g/mol
LogP5.87
Rot. Bonds5

About methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate

methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate (PubChem CID 164768912) has the molecular formula C32H34F7N3O5 and a molecular weight of 673.63 g/mol. Its IUPAC name is methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate
PubChem CID164768912
Molecular FormulaC32H34F7N3O5
Molecular Weight673.63 g/mol
Exact Mass673.24
IUPAC Namemethyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(N2CCN([C@@H]3CC[C@@](C(=O)N4COc5c(cc(C(F)(F)F)cc5C(F)(F)F)C4)(C4CC4)OC3)C[C@@H]2C)ccc1F
InChIInChI=1S/C32H34F7N3O5/c1-18-14-40(9-10-42(18)22-5-6-26(33)24(13-22)28(43)45-2)23-7-8-30(47-16-23,20-3-4-20)29(44)41-15-19-11-21(31(34,35)36)12-25(32(37,38)39)27(19)46-17-41/h5-6,11-13,18,20,23H,3-4,7-10,14-17H2,1-2H3/t18-,23+,30-/m0/s1
InChIKeyIIYVCJDVBRUCDA-WBBHVKTFSA-N
XLogP5.87
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.63
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate?
The IUPAC name of methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate (CID 164768912) is methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate is COC(=O)c1cc(N2CCN([C@@H]3CC[C@@](C(=O)N4COc5c(cc(C(F)(F)F)cc5C(F)(F)F)C4)(C4CC4)OC3)C[C@@H]2C)ccc1F.
What is the InChIKey of methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate?
The InChIKey is IIYVCJDVBRUCDA-WBBHVKTFSA-N. The full InChI is InChI=1S/C32H34F7N3O5/c1-18-14-40(9-10-42(18)22-5-6-26(33)24(13-22)28(43)45-2)23-7-8-30(47-16-23,20-3-4-20)29(44)41-15-19-11-21(31(34,35)36)12-25(32(37,38)39)27(19)46-17-41/h5-6,11-13,18,20,23H,3-4,7-10,14-17H2,1-2H3/t18-,23+,30-/m0/s1.
What are the key properties of methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate?
methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate has a molecular weight of 673.63 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate is sourced from PubChem (CID 164768912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).