N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-6-fluoro-N-methyl-7-morpholin-4-yl-4-oxo-1H-quinoline-3-carboxamide

C23H27FN4O4 — CID 135092968

IUPACN-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-6-fluoro-N-methyl-7-morpholin-4-yl-4-oxo-1H-quinoline-3-carboxamide
SMILESCN(C(=O)c1c[nH]c2cc(N3CCOCC3)c(F)cc2c1=O)[C@H]1C[C@H]2CNC(=O)C[C@H]2C1
InChIInChI=1S/C23H27FN4O4/c1-27(15-6-13-8-21(29)26-11-14(13)7-15)23(31)17-12-25-19-10-20(28-2-4-32-5-3-28)18(24)9-16(19)22(17)30/h9-10,12-15H,2-8,11H2,1H3,(H,25,30)(H,26,29)/t13-,14+,15-/m1/s1
InChIKeyDMGZUROZDAOQLY-QLFBSQMISA-N
MW442.49 g/mol
LogP1.49
Rot. Bonds3

About N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-6-fluoro-N-methyl-7-morpholin-4-yl-4-oxo-1H-quinoline-3-carboxamide

N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-6-fluoro-N-methyl-7-morpholin-4-yl-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 135092968) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-6-fluoro-N-methyl-7-morpholin-4-yl-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-6-fluoro-N-methyl-7-morpholin-4-yl-4-oxo-1H-quinoline-3-carboxamide
PubChem CID135092968
Molecular FormulaC23H27FN4O4
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC NameN-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-6-fluoro-N-methyl-7-morpholin-4-yl-4-oxo-1H-quinoline-3-carboxamide
SMILESCN(C(=O)c1c[nH]c2cc(N3CCOCC3)c(F)cc2c1=O)[C@H]1C[C@H]2CNC(=O)C[C@H]2C1
InChIInChI=1S/C23H27FN4O4/c1-27(15-6-13-8-21(29)26-11-14(13)7-15)23(31)17-12-25-19-10-20(28-2-4-32-5-3-28)18(24)9-16(19)22(17)30/h9-10,12-15H,2-8,11H2,1H3,(H,25,30)(H,26,29)/t13-,14+,15-/m1/s1
InChIKeyDMGZUROZDAOQLY-QLFBSQMISA-N
XLogP1.49
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-6-fluoro-N-methyl-7-morpholin-4-yl-4-oxo-1H-quinoline-3-carboxamide 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 N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-6-fluoro-N-methyl-7-morpholin-4-yl-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-6-fluoro-N-methyl-7-morpholin-4-yl-4-oxo-1H-quinoline-3-carboxamide (CID 135092968) is N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-6-fluoro-N-methyl-7-morpholin-4-yl-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-6-fluoro-N-methyl-7-morpholin-4-yl-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-6-fluoro-N-methyl-7-morpholin-4-yl-4-oxo-1H-quinoline-3-carboxamide is CN(C(=O)c1c[nH]c2cc(N3CCOCC3)c(F)cc2c1=O)[C@H]1C[C@H]2CNC(=O)C[C@H]2C1.
What is the InChIKey of N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-6-fluoro-N-methyl-7-morpholin-4-yl-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is DMGZUROZDAOQLY-QLFBSQMISA-N. The full InChI is InChI=1S/C23H27FN4O4/c1-27(15-6-13-8-21(29)26-11-14(13)7-15)23(31)17-12-25-19-10-20(28-2-4-32-5-3-28)18(24)9-16(19)22(17)30/h9-10,12-15H,2-8,11H2,1H3,(H,25,30)(H,26,29)/t13-,14+,15-/m1/s1.
What are the key properties of N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-6-fluoro-N-methyl-7-morpholin-4-yl-4-oxo-1H-quinoline-3-carboxamide?
N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-6-fluoro-N-methyl-7-morpholin-4-yl-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 442.49 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-6-fluoro-N-methyl-7-morpholin-4-yl-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 135092968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).