(Z)-N-[(S)-cyano-(2-fluorophenyl)methyl]-3-quinolin-8-ylprop-2-enamide

C20H14FN3O — CID 97464351

IUPAC(Z)-N-[(S)-cyano-(2-fluorophenyl)methyl]-3-quinolin-8-ylprop-2-enamide
SMILESN#C[C@@H](NC(=O)/C=C\c1cccc2cccnc12)c1ccccc1F
InChIInChI=1S/C20H14FN3O/c21-17-9-2-1-8-16(17)18(13-22)24-19(25)11-10-15-6-3-5-14-7-4-12-23-20(14)15/h1-12,18H,(H,24,25)/b11-10-/t18-/m1/s1
InChIKeyWRJZBJULZAVRKY-RXQFDZFGSA-N
MW331.35 g/mol
LogP3.77
Rot. Bonds4

About (Z)-N-[(S)-cyano-(2-fluorophenyl)methyl]-3-quinolin-8-ylprop-2-enamide

(Z)-N-[(S)-cyano-(2-fluorophenyl)methyl]-3-quinolin-8-ylprop-2-enamide (PubChem CID 97464351) has the molecular formula C20H14FN3O and a molecular weight of 331.35 g/mol. Its IUPAC name is (Z)-N-[(S)-cyano-(2-fluorophenyl)methyl]-3-quinolin-8-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(S)-cyano-(2-fluorophenyl)methyl]-3-quinolin-8-ylprop-2-enamide
PubChem CID97464351
Molecular FormulaC20H14FN3O
Molecular Weight331.35 g/mol
Exact Mass331.11
IUPAC Name(Z)-N-[(S)-cyano-(2-fluorophenyl)methyl]-3-quinolin-8-ylprop-2-enamide
SMILESN#C[C@@H](NC(=O)/C=C\c1cccc2cccnc12)c1ccccc1F
InChIInChI=1S/C20H14FN3O/c21-17-9-2-1-8-16(17)18(13-22)24-19(25)11-10-15-6-3-5-14-7-4-12-23-20(14)15/h1-12,18H,(H,24,25)/b11-10-/t18-/m1/s1
InChIKeyWRJZBJULZAVRKY-RXQFDZFGSA-N
XLogP3.77
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzhydryl-3-quinolin-8-ylprop-2-enamide
CID 55503823
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[cyano-(2-fluorophenyl)methyl]prop-2-enamide
CID 56572122
4-[3-[[cyano-(2-fluorophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide
CID 71865211
(E)-N-(4-fluorophenyl)-3-quinolin-8-ylprop-2-enamide
CID 24616881
(E)-N'-(2-phenylacetyl)-3-quinolin-8-ylprop-2-enehydrazide
CID 24623966
(E)-N-(2-pyridin-2-ylethyl)-3-quinolin-8-ylprop-2-enamide
CID 39897812
(E)-N-[1-(4-methylphenyl)propyl]-3-quinolin-8-ylprop-2-enamide
CID 24623993
methyl (2S,3S)-3-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]pentanoate
CID 47084216
(E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-quinolin-8-ylprop-2-enamide
CID 18209299
N-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide
CID 51336969
cyanomethyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16607642
N-[(1-hydroxycyclobutyl)methyl]-3-quinolin-8-ylprop-2-enamide
CID 111445377

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(S)-cyano-(2-fluorophenyl)methyl]-3-quinolin-8-ylprop-2-enamide?
The IUPAC name of (Z)-N-[(S)-cyano-(2-fluorophenyl)methyl]-3-quinolin-8-ylprop-2-enamide (CID 97464351) is (Z)-N-[(S)-cyano-(2-fluorophenyl)methyl]-3-quinolin-8-ylprop-2-enamide.
What is the SMILES notation for (Z)-N-[(S)-cyano-(2-fluorophenyl)methyl]-3-quinolin-8-ylprop-2-enamide?
The canonical SMILES for (Z)-N-[(S)-cyano-(2-fluorophenyl)methyl]-3-quinolin-8-ylprop-2-enamide is N#C[C@@H](NC(=O)/C=C\c1cccc2cccnc12)c1ccccc1F.
What is the InChIKey of (Z)-N-[(S)-cyano-(2-fluorophenyl)methyl]-3-quinolin-8-ylprop-2-enamide?
The InChIKey is WRJZBJULZAVRKY-RXQFDZFGSA-N. The full InChI is InChI=1S/C20H14FN3O/c21-17-9-2-1-8-16(17)18(13-22)24-19(25)11-10-15-6-3-5-14-7-4-12-23-20(14)15/h1-12,18H,(H,24,25)/b11-10-/t18-/m1/s1.
What are the key properties of (Z)-N-[(S)-cyano-(2-fluorophenyl)methyl]-3-quinolin-8-ylprop-2-enamide?
(Z)-N-[(S)-cyano-(2-fluorophenyl)methyl]-3-quinolin-8-ylprop-2-enamide has a molecular weight of 331.35 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(S)-cyano-(2-fluorophenyl)methyl]-3-quinolin-8-ylprop-2-enamide is sourced from PubChem (CID 97464351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).