N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide

C24H23FN4O2 — CID 162185028

IUPACN-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Cc3ncc4cc(F)ccc4n3)C2)cc1
InChIInChI=1S/C24H23FN4O2/c1-2-23(30)27-20-8-5-17(6-9-20)24(31)29-11-3-4-16(15-29)12-22-26-14-18-13-19(25)7-10-21(18)28-22/h2,5-10,13-14,16H,1,3-4,11-12,15H2,(H,27,30)/t16-/m0/s1
InChIKeyZPNVKGUOKBFSMQ-INIZCTEOSA-N
MW418.47 g/mol
LogP3.99
Rot. Bonds5

About N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 162185028) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID162185028
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC NameN-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Cc3ncc4cc(F)ccc4n3)C2)cc1
InChIInChI=1S/C24H23FN4O2/c1-2-23(30)27-20-8-5-17(6-9-20)24(31)29-11-3-4-16(15-29)12-22-26-14-18-13-19(25)7-10-21(18)28-22/h2,5-10,13-14,16H,1,3-4,11-12,15H2,(H,27,30)/t16-/m0/s1
InChIKeyZPNVKGUOKBFSMQ-INIZCTEOSA-N
XLogP3.99
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.99
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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Related Compounds

N-[4-[(3S)-3-[(7-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 158352052
N-[4-[(3S)-3-[(6-chloroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]propanamide
CID 157396801
N-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 169426722
N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 158078331
N-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 147721568
N-[3-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 160604116
N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166411881
2-methylidene-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]butanamide
CID 159441023
N-[4-[(3R)-3-[(6-fluoroquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enamide
CID 150887829
N-[6-[(3S)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide
CID 160657248
N-[4-[3-(5-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166409129
(4-fluorophenyl)-[3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)piperidin-1-yl]methanone
CID 127245013

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 162185028) is N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Cc3ncc4cc(F)ccc4n3)C2)cc1.
What is the InChIKey of N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is ZPNVKGUOKBFSMQ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23FN4O2/c1-2-23(30)27-20-8-5-17(6-9-20)24(31)29-11-3-4-16(15-29)12-22-26-14-18-13-19(25)7-10-21(18)28-22/h2,5-10,13-14,16H,1,3-4,11-12,15H2,(H,27,30)/t16-/m0/s1.
What are the key properties of N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 418.47 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 162185028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).