1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one

C31H30F2N8O2 — CID 167190799

IUPAC1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one
SMILESC#Cc1c(F)ccc2cc(=O)[nH]c(-c3cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c4nn3)c12
InChIInChI=1S/C31H30F2N8O2/c1-2-21-22(33)7-4-17-10-25(42)36-27(26(17)21)24-11-23-28(39-38-24)29(40-14-19-5-6-20(15-40)34-19)37-30(35-23)43-16-31-8-3-9-41(31)13-18(32)12-31/h1,4,7,10-11,18-20,34H,3,5-6,8-9,12-16H2,(H,36,42)/t18-,19?,20?,31+/m1/s1
InChIKeyCWVZKRKXVPRVBZ-RMIANRRMSA-N
MW584.63 g/mol
LogP2.94
Rot. Bonds5

About 1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one

1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one (PubChem CID 167190799) has the molecular formula C31H30F2N8O2 and a molecular weight of 584.63 g/mol. Its IUPAC name is 1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one
PubChem CID167190799
Molecular FormulaC31H30F2N8O2
Molecular Weight584.63 g/mol
Exact Mass584.25
IUPAC Name1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one
SMILESC#Cc1c(F)ccc2cc(=O)[nH]c(-c3cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c4nn3)c12
InChIInChI=1S/C31H30F2N8O2/c1-2-21-22(33)7-4-17-10-25(42)36-27(26(17)21)24-11-23-28(39-38-24)29(40-14-19-5-6-20(15-40)34-19)37-30(35-23)43-16-31-8-3-9-41(31)13-18(32)12-31/h1,4,7,10-11,18-20,34H,3,5-6,8-9,12-16H2,(H,36,42)/t18-,19?,20?,31+/m1/s1
InChIKeyCWVZKRKXVPRVBZ-RMIANRRMSA-N
XLogP2.94
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.63
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one?
The IUPAC name of 1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one (CID 167190799) is 1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one.
What is the SMILES notation for 1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one?
The canonical SMILES for 1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one is C#Cc1c(F)ccc2cc(=O)[nH]c(-c3cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c4nn3)c12.
What is the InChIKey of 1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one?
The InChIKey is CWVZKRKXVPRVBZ-RMIANRRMSA-N. The full InChI is InChI=1S/C31H30F2N8O2/c1-2-21-22(33)7-4-17-10-25(42)36-27(26(17)21)24-11-23-28(39-38-24)29(40-14-19-5-6-20(15-40)34-19)37-30(35-23)43-16-31-8-3-9-41(31)13-18(32)12-31/h1,4,7,10-11,18-20,34H,3,5-6,8-9,12-16H2,(H,36,42)/t18-,19?,20?,31+/m1/s1.
What are the key properties of 1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one?
1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one has a molecular weight of 584.63 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-3-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 167190799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).