7-fluoro-N-methyl-4-oxo-8-piperazin-1-yl-1-propyl-6,9-dihydrocycloocta[b]pyridine-3-carboxamide

C20H27FN4O2 — CID 163497124

IUPAC7-fluoro-N-methyl-4-oxo-8-piperazin-1-yl-1-propyl-6,9-dihydrocycloocta[b]pyridine-3-carboxamide
SMILESCCCn1cc(C(=O)NC)c(=O)c2c1=CCC(N1CCNCC1)=C(F)CC=2
InChIInChI=1S/C20H27FN4O2/c1-3-10-25-13-15(20(27)22-2)19(26)14-4-5-16(21)18(7-6-17(14)25)24-11-8-23-9-12-24/h4,6,13,23H,3,5,7-12H2,1-2H3,(H,22,27)
InChIKeyCRQZQBODGCTEOD-UHFFFAOYSA-N
MW374.46 g/mol
LogP0.06
Rot. Bonds4

About 7-fluoro-N-methyl-4-oxo-8-piperazin-1-yl-1-propyl-6,9-dihydrocycloocta[b]pyridine-3-carboxamide

7-fluoro-N-methyl-4-oxo-8-piperazin-1-yl-1-propyl-6,9-dihydrocycloocta[b]pyridine-3-carboxamide (PubChem CID 163497124) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is 7-fluoro-N-methyl-4-oxo-8-piperazin-1-yl-1-propyl-6,9-dihydrocycloocta[b]pyridine-3-carboxamide.

Molecular Properties

Compound Name7-fluoro-N-methyl-4-oxo-8-piperazin-1-yl-1-propyl-6,9-dihydrocycloocta[b]pyridine-3-carboxamide
PubChem CID163497124
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name7-fluoro-N-methyl-4-oxo-8-piperazin-1-yl-1-propyl-6,9-dihydrocycloocta[b]pyridine-3-carboxamide
SMILESCCCn1cc(C(=O)NC)c(=O)c2c1=CCC(N1CCNCC1)=C(F)CC=2
InChIInChI=1S/C20H27FN4O2/c1-3-10-25-13-15(20(27)22-2)19(26)14-4-5-16(21)18(7-6-17(14)25)24-11-8-23-9-12-24/h4,6,13,23H,3,5,7-12H2,1-2H3,(H,22,27)
InChIKeyCRQZQBODGCTEOD-UHFFFAOYSA-N
XLogP0.06
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-methyl-4-oxo-8-piperazin-1-yl-1-propyl-6,9-dihydrocycloocta[b]pyridine-3-carboxamide?
The IUPAC name of 7-fluoro-N-methyl-4-oxo-8-piperazin-1-yl-1-propyl-6,9-dihydrocycloocta[b]pyridine-3-carboxamide (CID 163497124) is 7-fluoro-N-methyl-4-oxo-8-piperazin-1-yl-1-propyl-6,9-dihydrocycloocta[b]pyridine-3-carboxamide.
What is the SMILES notation for 7-fluoro-N-methyl-4-oxo-8-piperazin-1-yl-1-propyl-6,9-dihydrocycloocta[b]pyridine-3-carboxamide?
The canonical SMILES for 7-fluoro-N-methyl-4-oxo-8-piperazin-1-yl-1-propyl-6,9-dihydrocycloocta[b]pyridine-3-carboxamide is CCCn1cc(C(=O)NC)c(=O)c2c1=CCC(N1CCNCC1)=C(F)CC=2.
What is the InChIKey of 7-fluoro-N-methyl-4-oxo-8-piperazin-1-yl-1-propyl-6,9-dihydrocycloocta[b]pyridine-3-carboxamide?
The InChIKey is CRQZQBODGCTEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2/c1-3-10-25-13-15(20(27)22-2)19(26)14-4-5-16(21)18(7-6-17(14)25)24-11-8-23-9-12-24/h4,6,13,23H,3,5,7-12H2,1-2H3,(H,22,27).
What are the key properties of 7-fluoro-N-methyl-4-oxo-8-piperazin-1-yl-1-propyl-6,9-dihydrocycloocta[b]pyridine-3-carboxamide?
7-fluoro-N-methyl-4-oxo-8-piperazin-1-yl-1-propyl-6,9-dihydrocycloocta[b]pyridine-3-carboxamide has a molecular weight of 374.46 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-methyl-4-oxo-8-piperazin-1-yl-1-propyl-6,9-dihydrocycloocta[b]pyridine-3-carboxamide is sourced from PubChem (CID 163497124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).