1-[3-(3-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea

C22H19FN4O2 — CID 25095469

IUPAC1-[3-(3-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)NC1C2CN(C(=O)c3cccc(F)c3)CC21
InChIInChI=1S/C22H19FN4O2/c23-15-5-1-3-13(9-15)21(28)27-11-17-18(12-27)20(17)26-22(29)25-19-6-2-4-14-10-24-8-7-16(14)19/h1-10,17-18,20H,11-12H2,(H2,25,26,29)
InChIKeyZJWVERZFMHWASV-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.27
Rot. Bonds3

About 1-[3-(3-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea

1-[3-(3-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea (PubChem CID 25095469) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 1-[3-(3-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[3-(3-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea
PubChem CID25095469
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name1-[3-(3-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)NC1C2CN(C(=O)c3cccc(F)c3)CC21
InChIInChI=1S/C22H19FN4O2/c23-15-5-1-3-13(9-15)21(28)27-11-17-18(12-27)20(17)26-22(29)25-19-6-2-4-14-10-24-8-7-16(14)19/h1-10,17-18,20H,11-12H2,(H2,25,26,29)
InChIKeyZJWVERZFMHWASV-UHFFFAOYSA-N
XLogP3.27
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-(3-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea with MolForge

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Related Compounds

N-(2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl)quinoline-3-carboxamide
CID 44138050
N-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide
CID 50902705
3-({4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl}methyl)-1-isoquinolin-5-ylurea
CID 16749139
(3S)-1-(2-cyclopropylethyl)-N-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-3-pyridinyl]pyrrolidine-3-carboxamide
CID 137632887
N-(5-Isopropyl-6-oxo-5,6-dihydro-phenanthridin-9-yl)-2-pyridin-4-yl-acetamide
CID 10384590
N-[4-[4-(m-Tolyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 11567578
4-fluoro-N-[1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperidin-4-yl]benzamide
CID 17956549
1-oxo-2-(quinolin-4-ylmethyl)-N-(3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 24959937
N-(3-Isoquinolin-4-yl-phenyl)-2-[(pyridin-4-ylmethyl)-amino]-benzamide
CID 44368815
N-(2-(4-(2-oxo-2,3-dihydrobenzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)quinoline-3-carboxamide
CID 44438309
N-(2-(4-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)quinoline-6-carboxamide
CID 44573598
N-[2-[1-(3-fluorophenyl)-4-oxidanylidene-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide;2,2,2-tris(fluoranyl)ethanoic acid
CID 46939226

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[3-(3-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea (CID 25095469) is 1-[3-(3-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[3-(3-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[3-(3-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea is O=C(Nc1cccc2cnccc12)NC1C2CN(C(=O)c3cccc(F)c3)CC21.
What is the InChIKey of 1-[3-(3-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea?
The InChIKey is ZJWVERZFMHWASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2/c23-15-5-1-3-13(9-15)21(28)27-11-17-18(12-27)20(17)26-22(29)25-19-6-2-4-14-10-24-8-7-16(14)19/h1-10,17-18,20H,11-12H2,(H2,25,26,29).
What are the key properties of 1-[3-(3-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea?
1-[3-(3-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea has a molecular weight of 390.42 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 25095469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).