(E)-3-(3-chloro-4-fluorophenyl)-1-[4-[3-(3-hydroxy-4,4-dimethylpiperidin-1-yl)propyl]-1,4-diazepan-1-yl]prop-2-en-1-one

C24H35ClFN3O2 — CID 172725291

IUPAC(E)-3-(3-chloro-4-fluorophenyl)-1-[4-[3-(3-hydroxy-4,4-dimethylpiperidin-1-yl)propyl]-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCC1(C)CCN(CCCN2CCCN(C(=O)/C=C/c3ccc(F)c(Cl)c3)CC2)CC1O
InChIInChI=1S/C24H35ClFN3O2/c1-24(2)9-14-28(18-22(24)30)12-3-10-27-11-4-13-29(16-15-27)23(31)8-6-19-5-7-21(26)20(25)17-19/h5-8,17,22,30H,3-4,9-16,18H2,1-2H3/b8-6+
InChIKeyHBGYSELOTZSQQB-SOFGYWHQSA-N
MW452.01 g/mol
LogP3.51
Rot. Bonds6

About (E)-3-(3-chloro-4-fluorophenyl)-1-[4-[3-(3-hydroxy-4,4-dimethylpiperidin-1-yl)propyl]-1,4-diazepan-1-yl]prop-2-en-1-one

(E)-3-(3-chloro-4-fluorophenyl)-1-[4-[3-(3-hydroxy-4,4-dimethylpiperidin-1-yl)propyl]-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 172725291) has the molecular formula C24H35ClFN3O2 and a molecular weight of 452.01 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-fluorophenyl)-1-[4-[3-(3-hydroxy-4,4-dimethylpiperidin-1-yl)propyl]-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-fluorophenyl)-1-[4-[3-(3-hydroxy-4,4-dimethylpiperidin-1-yl)propyl]-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID172725291
Molecular FormulaC24H35ClFN3O2
Molecular Weight452.01 g/mol
Exact Mass451.24
IUPAC Name(E)-3-(3-chloro-4-fluorophenyl)-1-[4-[3-(3-hydroxy-4,4-dimethylpiperidin-1-yl)propyl]-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCC1(C)CCN(CCCN2CCCN(C(=O)/C=C/c3ccc(F)c(Cl)c3)CC2)CC1O
InChIInChI=1S/C24H35ClFN3O2/c1-24(2)9-14-28(18-22(24)30)12-3-10-27-11-4-13-29(16-15-27)23(31)8-6-19-5-7-21(26)20(25)17-19/h5-8,17,22,30H,3-4,9-16,18H2,1-2H3/b8-6+
InChIKeyHBGYSELOTZSQQB-SOFGYWHQSA-N
XLogP3.51
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.01
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)-1-[4-[3-(3-hydroxy-4,4-dimethylpiperidin-1-yl)propyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)-1-[4-[3-(3-hydroxy-4,4-dimethylpiperidin-1-yl)propyl]-1,4-diazepan-1-yl]prop-2-en-1-one (CID 172725291) is (E)-3-(3-chloro-4-fluorophenyl)-1-[4-[3-(3-hydroxy-4,4-dimethylpiperidin-1-yl)propyl]-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-4-fluorophenyl)-1-[4-[3-(3-hydroxy-4,4-dimethylpiperidin-1-yl)propyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-4-fluorophenyl)-1-[4-[3-(3-hydroxy-4,4-dimethylpiperidin-1-yl)propyl]-1,4-diazepan-1-yl]prop-2-en-1-one is CC1(C)CCN(CCCN2CCCN(C(=O)/C=C/c3ccc(F)c(Cl)c3)CC2)CC1O.
What is the InChIKey of (E)-3-(3-chloro-4-fluorophenyl)-1-[4-[3-(3-hydroxy-4,4-dimethylpiperidin-1-yl)propyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is HBGYSELOTZSQQB-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H35ClFN3O2/c1-24(2)9-14-28(18-22(24)30)12-3-10-27-11-4-13-29(16-15-27)23(31)8-6-19-5-7-21(26)20(25)17-19/h5-8,17,22,30H,3-4,9-16,18H2,1-2H3/b8-6+.
What are the key properties of (E)-3-(3-chloro-4-fluorophenyl)-1-[4-[3-(3-hydroxy-4,4-dimethylpiperidin-1-yl)propyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-(3-chloro-4-fluorophenyl)-1-[4-[3-(3-hydroxy-4,4-dimethylpiperidin-1-yl)propyl]-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 452.01 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-fluorophenyl)-1-[4-[3-(3-hydroxy-4,4-dimethylpiperidin-1-yl)propyl]-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172725291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).