(E)-3-[6-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)quinolin-2-yl]prop-2-en-1-ol

C17H19ClFN3O — CID 73353992

IUPAC(E)-3-[6-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)quinolin-2-yl]prop-2-en-1-ol
SMILESCN1CCN(c2cc(/C=C/CO)nc3cc(F)c(Cl)cc23)CC1
InChIInChI=1S/C17H19ClFN3O/c1-21-4-6-22(7-5-21)17-9-12(3-2-8-23)20-16-11-15(19)14(18)10-13(16)17/h2-3,9-11,23H,4-8H2,1H3/b3-2+
InChIKeyJWQPQDVEXRZZMC-NSCUHMNNSA-N
MW335.81 g/mol
LogP2.78
Rot. Bonds3

About (E)-3-[6-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)quinolin-2-yl]prop-2-en-1-ol

(E)-3-[6-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)quinolin-2-yl]prop-2-en-1-ol (PubChem CID 73353992) has the molecular formula C17H19ClFN3O and a molecular weight of 335.81 g/mol. Its IUPAC name is (E)-3-[6-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)quinolin-2-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[6-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)quinolin-2-yl]prop-2-en-1-ol
PubChem CID73353992
Molecular FormulaC17H19ClFN3O
Molecular Weight335.81 g/mol
Exact Mass335.12
IUPAC Name(E)-3-[6-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)quinolin-2-yl]prop-2-en-1-ol
SMILESCN1CCN(c2cc(/C=C/CO)nc3cc(F)c(Cl)cc23)CC1
InChIInChI=1S/C17H19ClFN3O/c1-21-4-6-22(7-5-21)17-9-12(3-2-8-23)20-16-11-15(19)14(18)10-13(16)17/h2-3,9-11,23H,4-8H2,1H3/b3-2+
InChIKeyJWQPQDVEXRZZMC-NSCUHMNNSA-N
XLogP2.78
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)quinolin-2-yl]prop-2-en-1-ol?
The IUPAC name of (E)-3-[6-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)quinolin-2-yl]prop-2-en-1-ol (CID 73353992) is (E)-3-[6-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)quinolin-2-yl]prop-2-en-1-ol.
What is the SMILES notation for (E)-3-[6-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)quinolin-2-yl]prop-2-en-1-ol?
The canonical SMILES for (E)-3-[6-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)quinolin-2-yl]prop-2-en-1-ol is CN1CCN(c2cc(/C=C/CO)nc3cc(F)c(Cl)cc23)CC1.
What is the InChIKey of (E)-3-[6-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)quinolin-2-yl]prop-2-en-1-ol?
The InChIKey is JWQPQDVEXRZZMC-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H19ClFN3O/c1-21-4-6-22(7-5-21)17-9-12(3-2-8-23)20-16-11-15(19)14(18)10-13(16)17/h2-3,9-11,23H,4-8H2,1H3/b3-2+.
What are the key properties of (E)-3-[6-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)quinolin-2-yl]prop-2-en-1-ol?
(E)-3-[6-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)quinolin-2-yl]prop-2-en-1-ol has a molecular weight of 335.81 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)quinolin-2-yl]prop-2-en-1-ol is sourced from PubChem (CID 73353992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).