[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone

C19H21FN2O2 — CID 70732609

IUPAC[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
SMILESCc1cc(C(=O)N2C[C@H]3CCC[C@@]3(CO)C2)c2ccc(F)cc2n1
InChIInChI=1S/C19H21FN2O2/c1-12-7-16(15-5-4-14(20)8-17(15)21-12)18(24)22-9-13-3-2-6-19(13,10-22)11-23/h4-5,7-8,13,23H,2-3,6,9-11H2,1H3/t13-,19+/m1/s1
InChIKeyDJNJHQCGCGMTLE-YJYMSZOUSA-N
MW328.39 g/mol
LogP2.92
Rot. Bonds2

About [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone

[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone (PubChem CID 70732609) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
PubChem CID70732609
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Name[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
SMILESCc1cc(C(=O)N2C[C@H]3CCC[C@@]3(CO)C2)c2ccc(F)cc2n1
InChIInChI=1S/C19H21FN2O2/c1-12-7-16(15-5-4-14(20)8-17(15)21-12)18(24)22-9-13-3-2-6-19(13,10-22)11-23/h4-5,7-8,13,23H,2-3,6,9-11H2,1H3/t13-,19+/m1/s1
InChIKeyDJNJHQCGCGMTLE-YJYMSZOUSA-N
XLogP2.92
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone with MolForge

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Related Compounds

[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6,8-trimethylquinolin-4-yl)methanone
CID 70726410
methyl (3aS,6aS)-5-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162627912
[4-(7-fluoro-2-methylquinoline-4-carbonyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 94091057
(7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl)-(7-fluoro-2-methylquinolin-4-yl)methanone
CID 70759141
8-(7-fluoro-2-methylquinoline-4-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70709661
4-[(3S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]benzoic acid
CID 97204575
(3S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)pyrrolidine-3-carboxamide
CID 94512731
(7-fluoro-2-methylquinolin-4-yl)-[(2R)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 96574367
2-[(3aS,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carbonyl]-7-fluorochromen-4-one
CID 166283648
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
CID 46686968
(7-fluoro-2-methylquinolin-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 55604624
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
CID 163305584

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone?
The IUPAC name of [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone (CID 70732609) is [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone?
The canonical SMILES for [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone is Cc1cc(C(=O)N2C[C@H]3CCC[C@@]3(CO)C2)c2ccc(F)cc2n1.
What is the InChIKey of [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone?
The InChIKey is DJNJHQCGCGMTLE-YJYMSZOUSA-N. The full InChI is InChI=1S/C19H21FN2O2/c1-12-7-16(15-5-4-14(20)8-17(15)21-12)18(24)22-9-13-3-2-6-19(13,10-22)11-23/h4-5,7-8,13,23H,2-3,6,9-11H2,1H3/t13-,19+/m1/s1.
What are the key properties of [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone?
[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone has a molecular weight of 328.39 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone is sourced from PubChem (CID 70732609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).