2-(1-cyclopropyl-6-fluoroindol-4-yl)-6,7-dimethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one

C28H28FN3O4 — CID 175938937

IUPAC2-(1-cyclopropyl-6-fluoroindol-4-yl)-6,7-dimethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one
SMILESCOc1cc2c(C(=O)N3CCCCC3)cn(-c3cc(F)cc4c3ccn4C3CC3)c(=O)c2cc1OC
InChIInChI=1S/C28H28FN3O4/c1-35-25-14-20-21(15-26(25)36-2)28(34)32(16-22(20)27(33)30-9-4-3-5-10-30)24-13-17(29)12-23-19(24)8-11-31(23)18-6-7-18/h8,11-16,18H,3-7,9-10H2,1-2H3
InChIKeyJGQIOYADGDVXLC-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.06
Rot. Bonds5

About 2-(1-cyclopropyl-6-fluoroindol-4-yl)-6,7-dimethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one

2-(1-cyclopropyl-6-fluoroindol-4-yl)-6,7-dimethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one (PubChem CID 175938937) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-(1-cyclopropyl-6-fluoroindol-4-yl)-6,7-dimethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-(1-cyclopropyl-6-fluoroindol-4-yl)-6,7-dimethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one
PubChem CID175938937
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC Name2-(1-cyclopropyl-6-fluoroindol-4-yl)-6,7-dimethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one
SMILESCOc1cc2c(C(=O)N3CCCCC3)cn(-c3cc(F)cc4c3ccn4C3CC3)c(=O)c2cc1OC
InChIInChI=1S/C28H28FN3O4/c1-35-25-14-20-21(15-26(25)36-2)28(34)32(16-22(20)27(33)30-9-4-3-5-10-30)24-13-17(29)12-23-19(24)8-11-31(23)18-6-7-18/h8,11-16,18H,3-7,9-10H2,1-2H3
InChIKeyJGQIOYADGDVXLC-UHFFFAOYSA-N
XLogP5.06
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-cyclopropyl-6-fluoroindol-4-yl)-6-fluoro-4-(piperidine-1-carbonyl)isoquinolin-1-one
CID 175938860
2-[6-fluoro-1-(trideuteriomethyl)indol-4-yl]-4-(piperidine-1-carbonyl)-6,7-bis(trideuteriomethoxy)isoquinolin-1-one
CID 175938853
6,7-dimethoxy-2-(6-methoxy-1H-indol-4-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one
CID 175938805
6,7-dimethoxy-4-(piperidine-1-carbonyl)-2-[1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-7-yl]isoquinolin-1-one
CID 175938801
2-ethyl-6,7-dimethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)isoquinolin-1-one
CID 71565996
2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one
CID 4695030
6,7-dimethoxy-4-(piperidine-1-carbonyl)-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)isoquinolin-1-one
CID 175938979
piperidin-1-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone
CID 66561042
2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one
CID 71565998
6,7-dimethoxy-4-(4-methylpiperidine-1-carbonyl)-2-(2-methylpropyl)isoquinolin-1-one
CID 5322754
1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxamide
CID 5322774
(5-fluoro-2-methoxyphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 82481714

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyl-6-fluoroindol-4-yl)-6,7-dimethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one?
The IUPAC name of 2-(1-cyclopropyl-6-fluoroindol-4-yl)-6,7-dimethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one (CID 175938937) is 2-(1-cyclopropyl-6-fluoroindol-4-yl)-6,7-dimethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one.
What is the SMILES notation for 2-(1-cyclopropyl-6-fluoroindol-4-yl)-6,7-dimethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one?
The canonical SMILES for 2-(1-cyclopropyl-6-fluoroindol-4-yl)-6,7-dimethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one is COc1cc2c(C(=O)N3CCCCC3)cn(-c3cc(F)cc4c3ccn4C3CC3)c(=O)c2cc1OC.
What is the InChIKey of 2-(1-cyclopropyl-6-fluoroindol-4-yl)-6,7-dimethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one?
The InChIKey is JGQIOYADGDVXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4/c1-35-25-14-20-21(15-26(25)36-2)28(34)32(16-22(20)27(33)30-9-4-3-5-10-30)24-13-17(29)12-23-19(24)8-11-31(23)18-6-7-18/h8,11-16,18H,3-7,9-10H2,1-2H3.
What are the key properties of 2-(1-cyclopropyl-6-fluoroindol-4-yl)-6,7-dimethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one?
2-(1-cyclopropyl-6-fluoroindol-4-yl)-6,7-dimethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one has a molecular weight of 489.55 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyl-6-fluoroindol-4-yl)-6,7-dimethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one is sourced from PubChem (CID 175938937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).