1-[(4-bromo-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-isoquinolin-5-ylurea

C17H15BrFN3O — CID 142686095

IUPAC1-[(4-bromo-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-isoquinolin-5-ylurea
SMILESO=C(NCC1=CCC(F)(Br)C=C1)Nc1cccc2cnccc12
InChIInChI=1S/C17H15BrFN3O/c18-17(19)7-4-12(5-8-17)10-21-16(23)22-15-3-1-2-13-11-20-9-6-14(13)15/h1-7,9,11H,8,10H2,(H2,21,22,23)
InChIKeyPMTYBQKDWWXJDQ-UHFFFAOYSA-N
MW376.23 g/mol
LogP4.30
Rot. Bonds3

About 1-[(4-bromo-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-isoquinolin-5-ylurea

1-[(4-bromo-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-isoquinolin-5-ylurea (PubChem CID 142686095) has the molecular formula C17H15BrFN3O and a molecular weight of 376.23 g/mol. Its IUPAC name is 1-[(4-bromo-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[(4-bromo-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-isoquinolin-5-ylurea
PubChem CID142686095
Molecular FormulaC17H15BrFN3O
Molecular Weight376.23 g/mol
Exact Mass375.04
IUPAC Name1-[(4-bromo-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-isoquinolin-5-ylurea
SMILESO=C(NCC1=CCC(F)(Br)C=C1)Nc1cccc2cnccc12
InChIInChI=1S/C17H15BrFN3O/c18-17(19)7-4-12(5-8-17)10-21-16(23)22-15-3-1-2-13-11-20-9-6-14(13)15/h1-7,9,11H,8,10H2,(H2,21,22,23)
InChIKeyPMTYBQKDWWXJDQ-UHFFFAOYSA-N
XLogP4.30
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea
CID 10334463
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 11725098
1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea
CID 11255965
1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
CID 22032673
1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea
CID 95329190
(3,4-dichlorophenyl)methanamine;1-[(3,4-dichlorophenyl)methyl]-3-isoquinolin-5-ylurea
CID 157232637
1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-isoquinolin-5-ylurea
CID 69185205
1-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-isoquinolin-5-ylurea
CID 72844286
N-isoquinolin-5-yl-3-sulfanylpropanamide
CID 107023450
1-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-isoquinolin-5-ylurea
CID 118783725
(2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61204121

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[(4-bromo-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-isoquinolin-5-ylurea (CID 142686095) is 1-[(4-bromo-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[(4-bromo-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[(4-bromo-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-isoquinolin-5-ylurea is O=C(NCC1=CCC(F)(Br)C=C1)Nc1cccc2cnccc12.
What is the InChIKey of 1-[(4-bromo-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-isoquinolin-5-ylurea?
The InChIKey is PMTYBQKDWWXJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O/c18-17(19)7-4-12(5-8-17)10-21-16(23)22-15-3-1-2-13-11-20-9-6-14(13)15/h1-7,9,11H,8,10H2,(H2,21,22,23).
What are the key properties of 1-[(4-bromo-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-isoquinolin-5-ylurea?
1-[(4-bromo-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-isoquinolin-5-ylurea has a molecular weight of 376.23 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 142686095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).