N-[3-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-3-enyl]isoquinoline-3-carboxamide

C22H21ClFN3O3 — CID 170001069

IUPACN-[3-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-3-enyl]isoquinoline-3-carboxamide
SMILESC=C(CCNC(=O)c1cc2ccccc2cn1)NC(=O)COC(=C)/C=C(/F)C(=C)Cl
InChIInChI=1S/C22H21ClFN3O3/c1-14(27-21(28)13-30-15(2)10-19(24)16(3)23)8-9-25-22(29)20-11-17-6-4-5-7-18(17)12-26-20/h4-7,10-12H,1-3,8-9,13H2,(H,25,29)(H,27,28)/b19-10+
InChIKeyYMGOPHYUROWVNB-VXLYETTFSA-N
MW429.88 g/mol
LogP4.12
Rot. Bonds10

About N-[3-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-3-enyl]isoquinoline-3-carboxamide

N-[3-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-3-enyl]isoquinoline-3-carboxamide (PubChem CID 170001069) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is N-[3-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-3-enyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-3-enyl]isoquinoline-3-carboxamide
PubChem CID170001069
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC NameN-[3-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-3-enyl]isoquinoline-3-carboxamide
SMILESC=C(CCNC(=O)c1cc2ccccc2cn1)NC(=O)COC(=C)/C=C(/F)C(=C)Cl
InChIInChI=1S/C22H21ClFN3O3/c1-14(27-21(28)13-30-15(2)10-19(24)16(3)23)8-9-25-22(29)20-11-17-6-4-5-7-18(17)12-26-20/h4-7,10-12H,1-3,8-9,13H2,(H,25,29)(H,27,28)/b19-10+
InChIKeyYMGOPHYUROWVNB-VXLYETTFSA-N
XLogP4.12
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[4-[[2-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-1-en-2-yl]pyridine-2-carboxamide
CID 170001244
4-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]-N-[(3-chloro-4-methoxyphenyl)methyl]pent-4-enamide
CID 167012404
N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]but-3-enyl]-5-ethylpyridine-2-carboxamide
CID 155264541
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-5,6-dimethylpyrazine-2-carboxamide
CID 155264535
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-methylpyridine-2-carboxamide
CID 170000150
N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]but-3-enyl]-4-(2-hydroxyethyl)pyridine-2-carboxamide
CID 155264607
N-[3,3-bis(4-fluorophenyl)propyl]isoquinoline-3-carboxamide
CID 45121525
N-(2-methylpropyl)isoquinoline-3-carboxamide
CID 110848375
N-(2,6-difluorophenyl)isoquinoline-3-carboxamide
CID 110865287
N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]but-3-enyl]-5-ethyl-1,2-oxazole-3-carboxamide
CID 155264555
N-[2-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-ylamino]-2-oxoethyl]-5-(trifluoromethoxy)pyridine-2-carboxamide
CID 138632449
methyl 5-[2-(isoquinoline-3-carbonyl)hydrazinyl]-5-oxopentanoate
CID 71546135

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-3-enyl]isoquinoline-3-carboxamide?
The IUPAC name of N-[3-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-3-enyl]isoquinoline-3-carboxamide (CID 170001069) is N-[3-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-3-enyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[3-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-3-enyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[3-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-3-enyl]isoquinoline-3-carboxamide is C=C(CCNC(=O)c1cc2ccccc2cn1)NC(=O)COC(=C)/C=C(/F)C(=C)Cl.
What is the InChIKey of N-[3-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-3-enyl]isoquinoline-3-carboxamide?
The InChIKey is YMGOPHYUROWVNB-VXLYETTFSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c1-14(27-21(28)13-30-15(2)10-19(24)16(3)23)8-9-25-22(29)20-11-17-6-4-5-7-18(17)12-26-20/h4-7,10-12H,1-3,8-9,13H2,(H,25,29)(H,27,28)/b19-10+.
What are the key properties of N-[3-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-3-enyl]isoquinoline-3-carboxamide?
N-[3-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-3-enyl]isoquinoline-3-carboxamide has a molecular weight of 429.88 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-3-enyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 170001069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).