(E)-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[(1R)-1-[3-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethyl]prop-2-enamide

C22H27FN2O3 — CID 142190211

IUPAC(E)-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[(1R)-1-[3-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethyl]prop-2-enamide
SMILESC[C@@H](NC(=O)/C=C/C1=CC=C(F)CC1)c1cccc(N2CCOC(CO)C2)c1
InChIInChI=1S/C22H27FN2O3/c1-16(24-22(27)10-7-17-5-8-19(23)9-6-17)18-3-2-4-20(13-18)25-11-12-28-21(14-25)15-26/h2-5,7-8,10,13,16,21,26H,6,9,11-12,14-15H2,1H3,(H,24,27)/b10-7+/t16-,21?/m1/s1
InChIKeyHSTWWIALXRXASC-RTNZOSJFSA-N
MW386.47 g/mol
LogP3.19
Rot. Bonds6

About (E)-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[(1R)-1-[3-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethyl]prop-2-enamide

(E)-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[(1R)-1-[3-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethyl]prop-2-enamide (PubChem CID 142190211) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is (E)-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[(1R)-1-[3-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[(1R)-1-[3-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethyl]prop-2-enamide
PubChem CID142190211
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name(E)-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[(1R)-1-[3-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethyl]prop-2-enamide
SMILESC[C@@H](NC(=O)/C=C/C1=CC=C(F)CC1)c1cccc(N2CCOC(CO)C2)c1
InChIInChI=1S/C22H27FN2O3/c1-16(24-22(27)10-7-17-5-8-19(23)9-6-17)18-3-2-4-20(13-18)25-11-12-28-21(14-25)15-26/h2-5,7-8,10,13,16,21,26H,6,9,11-12,14-15H2,1H3,(H,24,27)/b10-7+/t16-,21?/m1/s1
InChIKeyHSTWWIALXRXASC-RTNZOSJFSA-N
XLogP3.19
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[3-[2-(aminomethyl)morpholin-4-yl]phenyl]ethyl]-3-(3,5-difluorophenyl)prop-2-enamide
CID 91521603
(E)-3-(3-fluorophenyl)-N-[1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 20744300
(E)-3-(2-methylphenyl)-N-[1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 20744351
N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 67550704
3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 91224360
(E)-N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(2-fluorophenyl)prop-2-enamide
CID 11749382
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 11233922
(E)-3-(2,5-difluorophenyl)-N-[1-[3-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]prop-2-enamide
CID 22605666
2-ethyl-4-(3-propan-2-ylphenyl)morpholine
CID 20744240
[(2R)-4-(3-amino-4-fluorophenyl)morpholin-2-yl]methanol
CID 166940465
[(2S)-4-(3-amino-4-fluorophenyl)morpholin-2-yl]methanol
CID 162439692
[4-(4-amino-3-methylphenyl)morpholin-2-yl]methanol
CID 81206062

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[(1R)-1-[3-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[(1R)-1-[3-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethyl]prop-2-enamide (CID 142190211) is (E)-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[(1R)-1-[3-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[(1R)-1-[3-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[(1R)-1-[3-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethyl]prop-2-enamide is C[C@@H](NC(=O)/C=C/C1=CC=C(F)CC1)c1cccc(N2CCOC(CO)C2)c1.
What is the InChIKey of (E)-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[(1R)-1-[3-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethyl]prop-2-enamide?
The InChIKey is HSTWWIALXRXASC-RTNZOSJFSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-16(24-22(27)10-7-17-5-8-19(23)9-6-17)18-3-2-4-20(13-18)25-11-12-28-21(14-25)15-26/h2-5,7-8,10,13,16,21,26H,6,9,11-12,14-15H2,1H3,(H,24,27)/b10-7+/t16-,21?/m1/s1.
What are the key properties of (E)-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[(1R)-1-[3-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethyl]prop-2-enamide?
(E)-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[(1R)-1-[3-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethyl]prop-2-enamide has a molecular weight of 386.47 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[(1R)-1-[3-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 142190211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).