1-cyclopropyl-6,8-difluoro-3-methyl-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinolin-4-one

C21H25F2N3O — CID 58326177

IUPAC1-cyclopropyl-6,8-difluoro-3-methyl-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinolin-4-one
SMILESCc1cn(C2CC2)c2c(F)c(N3CC4CCCN(C)C4C3)c(F)cc2c1=O
InChIInChI=1S/C21H25F2N3O/c1-12-9-26(14-5-6-14)19-15(21(12)27)8-16(22)20(18(19)23)25-10-13-4-3-7-24(2)17(13)11-25/h8-9,13-14,17H,3-7,10-11H2,1-2H3
InChIKeyMBXIBZQPNFPAAT-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.45
Rot. Bonds2

About 1-cyclopropyl-6,8-difluoro-3-methyl-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinolin-4-one

1-cyclopropyl-6,8-difluoro-3-methyl-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinolin-4-one (PubChem CID 58326177) has the molecular formula C21H25F2N3O and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-cyclopropyl-6,8-difluoro-3-methyl-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinolin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-6,8-difluoro-3-methyl-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinolin-4-one
PubChem CID58326177
Molecular FormulaC21H25F2N3O
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name1-cyclopropyl-6,8-difluoro-3-methyl-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinolin-4-one
SMILESCc1cn(C2CC2)c2c(F)c(N3CC4CCCN(C)C4C3)c(F)cc2c1=O
InChIInChI=1S/C21H25F2N3O/c1-12-9-26(14-5-6-14)19-15(21(12)27)8-16(22)20(18(19)23)25-10-13-4-3-7-24(2)17(13)11-25/h8-9,13-14,17H,3-7,10-11H2,1-2H3
InChIKeyMBXIBZQPNFPAAT-UHFFFAOYSA-N
XLogP3.45
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-cyclopropyl-6,8-difluoro-3-methyl-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinolin-4-one with MolForge

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Related Compounds

1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 167994020
potassium 7-[(4aS,7aS)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 71464889
7-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 143715301
1-cyclopropyl-7-(1-ethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15070070
dimethyl 2-[(4aS,7aS)-6-(3-carboxyoxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]but-2-enedioate
CID 67880559
1-cyclopropyl-6,8-difluoro-7-(6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 21475413
1,1-bis[[hydroxy(methoxy)phosphanyl]oxy]ethyl formate;1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;phosphane
CID 153393049
7-[(4aS,7aS)-1-(2-cyanoethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15347195
7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67845325
7-amino-6-chloro-1-cyclopropyl-8-fluoro-3-methylquinolin-4-one
CID 57066161
7-[(4aR,7aR)-1-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 171342073
1-cyclopropyl-6,8-difluoro-7-[(1S,5S,6S)-6-hydroxy-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-4-oxoquinoline-3-carboxylic acid
CID 70204380

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6,8-difluoro-3-methyl-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinolin-4-one?
The IUPAC name of 1-cyclopropyl-6,8-difluoro-3-methyl-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinolin-4-one (CID 58326177) is 1-cyclopropyl-6,8-difluoro-3-methyl-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinolin-4-one.
What is the SMILES notation for 1-cyclopropyl-6,8-difluoro-3-methyl-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinolin-4-one?
The canonical SMILES for 1-cyclopropyl-6,8-difluoro-3-methyl-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinolin-4-one is Cc1cn(C2CC2)c2c(F)c(N3CC4CCCN(C)C4C3)c(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-6,8-difluoro-3-methyl-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinolin-4-one?
The InChIKey is MBXIBZQPNFPAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O/c1-12-9-26(14-5-6-14)19-15(21(12)27)8-16(22)20(18(19)23)25-10-13-4-3-7-24(2)17(13)11-25/h8-9,13-14,17H,3-7,10-11H2,1-2H3.
What are the key properties of 1-cyclopropyl-6,8-difluoro-3-methyl-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinolin-4-one?
1-cyclopropyl-6,8-difluoro-3-methyl-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinolin-4-one has a molecular weight of 373.45 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6,8-difluoro-3-methyl-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinolin-4-one is sourced from PubChem (CID 58326177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).