4-[[1-[[[(6Z,8E)-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-8-(trifluoromethyl)-4,5-dihydro-3H-azonin-7-yl]amino]methyl]cyclopropyl]methyl]-1,4-oxazepan-5-one

C32H45F3N6O2 — CID 177204280

IUPAC4-[[1-[[[(6Z,8E)-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-8-(trifluoromethyl)-4,5-dihydro-3H-azonin-7-yl]amino]methyl]cyclopropyl]methyl]-1,4-oxazepan-5-one
SMILESCCc1cc(N2CCN(C)CC2)ccc1N/C1=N/C=C(C(F)(F)F)\C(NCC2(CN3CCOCCC3=O)CC2)=C\CCC1
InChIInChI=1S/C32H45F3N6O2/c1-3-24-20-25(40-15-13-39(2)14-16-40)8-9-27(24)38-29-7-5-4-6-28(26(21-36-29)32(33,34)35)37-22-31(11-12-31)23-41-17-19-43-18-10-30(41)42/h6,8-9,20-21,37H,3-5,7,10-19,22-23H2,1-2H3,(H,36,38)/b26-21+,28-6-
InChIKeyIQPIGOKQVGBIQQ-RAIWVCGWSA-N
MW602.75 g/mol
LogP4.94
Rot. Bonds8

About 4-[[1-[[[(6Z,8E)-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-8-(trifluoromethyl)-4,5-dihydro-3H-azonin-7-yl]amino]methyl]cyclopropyl]methyl]-1,4-oxazepan-5-one

4-[[1-[[[(6Z,8E)-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-8-(trifluoromethyl)-4,5-dihydro-3H-azonin-7-yl]amino]methyl]cyclopropyl]methyl]-1,4-oxazepan-5-one (PubChem CID 177204280) has the molecular formula C32H45F3N6O2 and a molecular weight of 602.75 g/mol. Its IUPAC name is 4-[[1-[[[(6Z,8E)-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-8-(trifluoromethyl)-4,5-dihydro-3H-azonin-7-yl]amino]methyl]cyclopropyl]methyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[[1-[[[(6Z,8E)-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-8-(trifluoromethyl)-4,5-dihydro-3H-azonin-7-yl]amino]methyl]cyclopropyl]methyl]-1,4-oxazepan-5-one
PubChem CID177204280
Molecular FormulaC32H45F3N6O2
Molecular Weight602.75 g/mol
Exact Mass602.36
IUPAC Name4-[[1-[[[(6Z,8E)-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-8-(trifluoromethyl)-4,5-dihydro-3H-azonin-7-yl]amino]methyl]cyclopropyl]methyl]-1,4-oxazepan-5-one
SMILESCCc1cc(N2CCN(C)CC2)ccc1N/C1=N/C=C(C(F)(F)F)\C(NCC2(CN3CCOCCC3=O)CC2)=C\CCC1
InChIInChI=1S/C32H45F3N6O2/c1-3-24-20-25(40-15-13-39(2)14-16-40)8-9-27(24)38-29-7-5-4-6-28(26(21-36-29)32(33,34)35)37-22-31(11-12-31)23-41-17-19-43-18-10-30(41)42/h6,8-9,20-21,37H,3-5,7,10-19,22-23H2,1-2H3,(H,36,38)/b26-21+,28-6-
InChIKeyIQPIGOKQVGBIQQ-RAIWVCGWSA-N
XLogP4.94
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.75
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[[(6Z,8E)-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-8-(trifluoromethyl)-4,5-dihydro-3H-azonin-7-yl]amino]methyl]cyclopropyl]methyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[[1-[[[(6Z,8E)-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-8-(trifluoromethyl)-4,5-dihydro-3H-azonin-7-yl]amino]methyl]cyclopropyl]methyl]-1,4-oxazepan-5-one (CID 177204280) is 4-[[1-[[[(6Z,8E)-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-8-(trifluoromethyl)-4,5-dihydro-3H-azonin-7-yl]amino]methyl]cyclopropyl]methyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[[1-[[[(6Z,8E)-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-8-(trifluoromethyl)-4,5-dihydro-3H-azonin-7-yl]amino]methyl]cyclopropyl]methyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[[1-[[[(6Z,8E)-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-8-(trifluoromethyl)-4,5-dihydro-3H-azonin-7-yl]amino]methyl]cyclopropyl]methyl]-1,4-oxazepan-5-one is CCc1cc(N2CCN(C)CC2)ccc1N/C1=N/C=C(C(F)(F)F)\C(NCC2(CN3CCOCCC3=O)CC2)=C\CCC1.
What is the InChIKey of 4-[[1-[[[(6Z,8E)-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-8-(trifluoromethyl)-4,5-dihydro-3H-azonin-7-yl]amino]methyl]cyclopropyl]methyl]-1,4-oxazepan-5-one?
The InChIKey is IQPIGOKQVGBIQQ-RAIWVCGWSA-N. The full InChI is InChI=1S/C32H45F3N6O2/c1-3-24-20-25(40-15-13-39(2)14-16-40)8-9-27(24)38-29-7-5-4-6-28(26(21-36-29)32(33,34)35)37-22-31(11-12-31)23-41-17-19-43-18-10-30(41)42/h6,8-9,20-21,37H,3-5,7,10-19,22-23H2,1-2H3,(H,36,38)/b26-21+,28-6-.
What are the key properties of 4-[[1-[[[(6Z,8E)-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-8-(trifluoromethyl)-4,5-dihydro-3H-azonin-7-yl]amino]methyl]cyclopropyl]methyl]-1,4-oxazepan-5-one?
4-[[1-[[[(6Z,8E)-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-8-(trifluoromethyl)-4,5-dihydro-3H-azonin-7-yl]amino]methyl]cyclopropyl]methyl]-1,4-oxazepan-5-one has a molecular weight of 602.75 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[[(6Z,8E)-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-8-(trifluoromethyl)-4,5-dihydro-3H-azonin-7-yl]amino]methyl]cyclopropyl]methyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 177204280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).