2-[(1-aminocyclopropyl)methyl]-8-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid

C24H24FN3O3 — CID 66683614

IUPAC2-[(1-aminocyclopropyl)methyl]-8-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
SMILESCCOc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c(CC3(N)CC3)c2C(=O)O)cc1F
InChIInChI=1S/C24H24FN3O3/c1-2-31-20-6-4-13(9-17(20)25)18-10-16-14(12-27-18)3-5-15-21(23(29)30)19(28-22(15)16)11-24(26)7-8-24/h4,6,9-10,12,28H,2-3,5,7-8,11,26H2,1H3,(H,29,30)
InChIKeyTZAZNYPNEJIUJO-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.11
Rot. Bonds6

About 2-[(1-aminocyclopropyl)methyl]-8-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid

2-[(1-aminocyclopropyl)methyl]-8-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid (PubChem CID 66683614) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-[(1-aminocyclopropyl)methyl]-8-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1-aminocyclopropyl)methyl]-8-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
PubChem CID66683614
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name2-[(1-aminocyclopropyl)methyl]-8-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
SMILESCCOc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c(CC3(N)CC3)c2C(=O)O)cc1F
InChIInChI=1S/C24H24FN3O3/c1-2-31-20-6-4-13(9-17(20)25)18-10-16-14(12-27-18)3-5-15-21(23(29)30)19(28-22(15)16)11-24(26)7-8-24/h4,6,9-10,12,28H,2-3,5,7-8,11,26H2,1H3,(H,29,30)
InChIKeyTZAZNYPNEJIUJO-UHFFFAOYSA-N
XLogP4.11
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-aminocyclopropyl)methyl]-8-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66683261
2-[(1-aminocyclobutyl)methyl]-8-(6-methyl-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66682913
2-[(1-aminocyclopropyl)methyl]-8-(6-piperidin-1-yl-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66684540
2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66682592
2-[amino(cyclopropyl)methyl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66683576
4-amino-2-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carboxylic acid
CID 82303643
2-[3-(1-aminocyclopropyl)-1-methylazetidin-3-yl]-8-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66682664
3-amino-4-(4-ethoxy-3-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 82486573
5-(4-ethoxy-3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid
CID 82486561
ethyl 3-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzoate
CID 59558357
4-(4-ethoxy-3-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid
CID 95478845
5-(4-ethoxy-3-fluorophenyl)-1H-imidazol-2-amine
CID 82286480

Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminocyclopropyl)methyl]-8-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[(1-aminocyclopropyl)methyl]-8-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid (CID 66683614) is 2-[(1-aminocyclopropyl)methyl]-8-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[(1-aminocyclopropyl)methyl]-8-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[(1-aminocyclopropyl)methyl]-8-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid is CCOc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c(CC3(N)CC3)c2C(=O)O)cc1F.
What is the InChIKey of 2-[(1-aminocyclopropyl)methyl]-8-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
The InChIKey is TZAZNYPNEJIUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-2-31-20-6-4-13(9-17(20)25)18-10-16-14(12-27-18)3-5-15-21(23(29)30)19(28-22(15)16)11-24(26)7-8-24/h4,6,9-10,12,28H,2-3,5,7-8,11,26H2,1H3,(H,29,30).
What are the key properties of 2-[(1-aminocyclopropyl)methyl]-8-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
2-[(1-aminocyclopropyl)methyl]-8-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid has a molecular weight of 421.47 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminocyclopropyl)methyl]-8-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 66683614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).