2-[3-(aminomethyl)-1-methylazetidin-3-yl]-8-(3-fluorophenyl)-4,5-dihydrofuro[2,3-f]isoquinoline-3-carboxylic acid

C23H22FN3O3 — CID 66681540

IUPAC2-[3-(aminomethyl)-1-methylazetidin-3-yl]-8-(3-fluorophenyl)-4,5-dihydrofuro[2,3-f]isoquinoline-3-carboxylic acid
SMILESCN1CC(CN)(c2oc3c(c2C(=O)O)CCc2cnc(-c4cccc(F)c4)cc2-3)C1
InChIInChI=1S/C23H22FN3O3/c1-27-11-23(10-25,12-27)21-19(22(28)29)16-6-5-14-9-26-18(8-17(14)20(16)30-21)13-3-2-4-15(24)7-13/h2-4,7-9H,5-6,10-12,25H2,1H3,(H,28,29)
InChIKeyPVLLFXPSIOGVDI-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.09
Rot. Bonds4

About 2-[3-(aminomethyl)-1-methylazetidin-3-yl]-8-(3-fluorophenyl)-4,5-dihydrofuro[2,3-f]isoquinoline-3-carboxylic acid

2-[3-(aminomethyl)-1-methylazetidin-3-yl]-8-(3-fluorophenyl)-4,5-dihydrofuro[2,3-f]isoquinoline-3-carboxylic acid (PubChem CID 66681540) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-1-methylazetidin-3-yl]-8-(3-fluorophenyl)-4,5-dihydrofuro[2,3-f]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(aminomethyl)-1-methylazetidin-3-yl]-8-(3-fluorophenyl)-4,5-dihydrofuro[2,3-f]isoquinoline-3-carboxylic acid
PubChem CID66681540
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name2-[3-(aminomethyl)-1-methylazetidin-3-yl]-8-(3-fluorophenyl)-4,5-dihydrofuro[2,3-f]isoquinoline-3-carboxylic acid
SMILESCN1CC(CN)(c2oc3c(c2C(=O)O)CCc2cnc(-c4cccc(F)c4)cc2-3)C1
InChIInChI=1S/C23H22FN3O3/c1-27-11-23(10-25,12-27)21-19(22(28)29)16-6-5-14-9-26-18(8-17(14)20(16)30-21)13-3-2-4-15(24)7-13/h2-4,7-9H,5-6,10-12,25H2,1H3,(H,28,29)
InChIKeyPVLLFXPSIOGVDI-UHFFFAOYSA-N
XLogP3.09
TPSA92.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-1'-carboxylate;4-(3-fluorophenyl)spiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 158742258
tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate
CID 59558571
tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate;4-(3-fluorophenyl)spiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one
CID 161229974
2-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-1,3-oxazole-4-carboxamide
CID 166154785
2-[(1-aminocyclobutyl)methyl]-8-(6-methyl-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66682913
1-[4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 50841058
2-[(1-aminocyclopropyl)methyl]-8-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66682420
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783465
[2,5-bis(3-fluorophenyl)-4-pyridinyl]methanol
CID 131870607
3-fluoro-4-(3-fluorophenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 138978963
3-chloro-5-(3-fluorophenyl)-1,2-oxazole-4-carboxylic acid
CID 82387243

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-1-methylazetidin-3-yl]-8-(3-fluorophenyl)-4,5-dihydrofuro[2,3-f]isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[3-(aminomethyl)-1-methylazetidin-3-yl]-8-(3-fluorophenyl)-4,5-dihydrofuro[2,3-f]isoquinoline-3-carboxylic acid (CID 66681540) is 2-[3-(aminomethyl)-1-methylazetidin-3-yl]-8-(3-fluorophenyl)-4,5-dihydrofuro[2,3-f]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[3-(aminomethyl)-1-methylazetidin-3-yl]-8-(3-fluorophenyl)-4,5-dihydrofuro[2,3-f]isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[3-(aminomethyl)-1-methylazetidin-3-yl]-8-(3-fluorophenyl)-4,5-dihydrofuro[2,3-f]isoquinoline-3-carboxylic acid is CN1CC(CN)(c2oc3c(c2C(=O)O)CCc2cnc(-c4cccc(F)c4)cc2-3)C1.
What is the InChIKey of 2-[3-(aminomethyl)-1-methylazetidin-3-yl]-8-(3-fluorophenyl)-4,5-dihydrofuro[2,3-f]isoquinoline-3-carboxylic acid?
The InChIKey is PVLLFXPSIOGVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-27-11-23(10-25,12-27)21-19(22(28)29)16-6-5-14-9-26-18(8-17(14)20(16)30-21)13-3-2-4-15(24)7-13/h2-4,7-9H,5-6,10-12,25H2,1H3,(H,28,29).
What are the key properties of 2-[3-(aminomethyl)-1-methylazetidin-3-yl]-8-(3-fluorophenyl)-4,5-dihydrofuro[2,3-f]isoquinoline-3-carboxylic acid?
2-[3-(aminomethyl)-1-methylazetidin-3-yl]-8-(3-fluorophenyl)-4,5-dihydrofuro[2,3-f]isoquinoline-3-carboxylic acid has a molecular weight of 407.45 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-1-methylazetidin-3-yl]-8-(3-fluorophenyl)-4,5-dihydrofuro[2,3-f]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 66681540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).