5-[5-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]cyclononyl]-1-methyl-2,3,6,8-tetrahydroazocin-7-one

C33H38FN5O2 — CID 157036516

IUPAC5-[5-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]cyclononyl]-1-methyl-2,3,6,8-tetrahydroazocin-7-one
SMILESCOc1cc2c(-c3cnn4cc(C5CCCCC(C6=CCCN(C)CC(=O)C6)CCC5)cnc34)ccnc2cc1F
InChIInChI=1S/C33H38FN5O2/c1-38-14-6-11-24(15-26(40)21-38)22-7-3-4-8-23(10-5-9-22)25-18-36-33-29(19-37-39(33)20-25)27-12-13-35-31-17-30(34)32(41-2)16-28(27)31/h11-13,16-20,22-23H,3-10,14-15,21H2,1-2H3
InChIKeyBNUXVECCBKIDSD-UHFFFAOYSA-N
MW555.70 g/mol
LogP6.76
Rot. Bonds4

About 5-[5-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]cyclononyl]-1-methyl-2,3,6,8-tetrahydroazocin-7-one

5-[5-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]cyclononyl]-1-methyl-2,3,6,8-tetrahydroazocin-7-one (PubChem CID 157036516) has the molecular formula C33H38FN5O2 and a molecular weight of 555.70 g/mol. Its IUPAC name is 5-[5-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]cyclononyl]-1-methyl-2,3,6,8-tetrahydroazocin-7-one.

Molecular Properties

Compound Name5-[5-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]cyclononyl]-1-methyl-2,3,6,8-tetrahydroazocin-7-one
PubChem CID157036516
Molecular FormulaC33H38FN5O2
Molecular Weight555.70 g/mol
Exact Mass555.30
IUPAC Name5-[5-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]cyclononyl]-1-methyl-2,3,6,8-tetrahydroazocin-7-one
SMILESCOc1cc2c(-c3cnn4cc(C5CCCCC(C6=CCCN(C)CC(=O)C6)CCC5)cnc34)ccnc2cc1F
InChIInChI=1S/C33H38FN5O2/c1-38-14-6-11-24(15-26(40)21-38)22-7-3-4-8-23(10-5-9-22)25-18-36-33-29(19-37-39(33)20-25)27-12-13-35-31-17-30(34)32(41-2)16-28(27)31/h11-13,16-20,22-23H,3-10,14-15,21H2,1-2H3
InChIKeyBNUXVECCBKIDSD-UHFFFAOYSA-N
XLogP6.76
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[5-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]cyclononyl]-1-methyl-2,3,6,8-tetrahydroazocin-7-one with MolForge

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Related Compounds

1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]azetidin-3-ol
CID 142464334
1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylpiperidin-4-amine
CID 142464391
7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 170442659
4-[6-[4-(2-azidopropan-2-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline
CID 167058477
7-fluoro-6-methoxy-4-[6-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 142464191
4-[6-[4-(azetidin-3-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline
CID 142464185
3-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-3-azabicyclo[3.1.0]hexan-6-amine
CID 146663932
1-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-6-methyl-5-methylideneazocan-4-ol
CID 142464258
ethane;7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]quinoline
CID 142464168
7-fluoro-6-methoxy-4-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)quinoline;1-(propylamino)butan-2-one
CID 157036696
ethane;7-fluoro-6-methyl-4-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 142464341
7-fluoro-6-methoxy-4-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrrolo[1,2-a]pyrimidin-8-yl]quinoline
CID 166691444

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]cyclononyl]-1-methyl-2,3,6,8-tetrahydroazocin-7-one?
The IUPAC name of 5-[5-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]cyclononyl]-1-methyl-2,3,6,8-tetrahydroazocin-7-one (CID 157036516) is 5-[5-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]cyclononyl]-1-methyl-2,3,6,8-tetrahydroazocin-7-one.
What is the SMILES notation for 5-[5-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]cyclononyl]-1-methyl-2,3,6,8-tetrahydroazocin-7-one?
The canonical SMILES for 5-[5-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]cyclononyl]-1-methyl-2,3,6,8-tetrahydroazocin-7-one is COc1cc2c(-c3cnn4cc(C5CCCCC(C6=CCCN(C)CC(=O)C6)CCC5)cnc34)ccnc2cc1F.
What is the InChIKey of 5-[5-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]cyclononyl]-1-methyl-2,3,6,8-tetrahydroazocin-7-one?
The InChIKey is BNUXVECCBKIDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN5O2/c1-38-14-6-11-24(15-26(40)21-38)22-7-3-4-8-23(10-5-9-22)25-18-36-33-29(19-37-39(33)20-25)27-12-13-35-31-17-30(34)32(41-2)16-28(27)31/h11-13,16-20,22-23H,3-10,14-15,21H2,1-2H3.
What are the key properties of 5-[5-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]cyclononyl]-1-methyl-2,3,6,8-tetrahydroazocin-7-one?
5-[5-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]cyclononyl]-1-methyl-2,3,6,8-tetrahydroazocin-7-one has a molecular weight of 555.70 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]cyclononyl]-1-methyl-2,3,6,8-tetrahydroazocin-7-one is sourced from PubChem (CID 157036516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).