1-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]cyclopropane-1-carboxamide

C23H20FN3O3 — CID 90750037

IUPAC1-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]cyclopropane-1-carboxamide
SMILESCn1cc2c(C3(C(N)=O)CC3)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O
InChIInChI=1S/C23H20FN3O3/c1-27-11-16-17(21(27)29)20(28)19-15(18(16)23(6-7-23)22(25)30)9-13(10-26-19)8-12-2-4-14(24)5-3-12/h2-5,9-11,28-29H,6-8H2,1H3,(H2,25,30)
InChIKeyWBZKVMQSIGCRRF-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.38
Rot. Bonds4

About 1-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]cyclopropane-1-carboxamide

1-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]cyclopropane-1-carboxamide (PubChem CID 90750037) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]cyclopropane-1-carboxamide
PubChem CID90750037
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Name1-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]cyclopropane-1-carboxamide
SMILESCn1cc2c(C3(C(N)=O)CC3)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O
InChIInChI=1S/C23H20FN3O3/c1-27-11-16-17(21(27)29)20(28)19-15(18(16)23(6-7-23)22(25)30)9-13(10-26-19)8-12-2-4-14(24)5-3-12/h2-5,9-11,28-29H,6-8H2,1H3,(H2,25,30)
InChIKeyWBZKVMQSIGCRRF-UHFFFAOYSA-N
XLogP3.38
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

5-(2,6-difluorophenyl)-7-(4-fluorobenzyl)-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8(7H)-one
CID 10409865
7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 16072870
N-[[8-hydroxy-7-(pyrrolidin-1-ylmethyl)quinolin-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 145965390
2-(4-fluorophenyl)-N-[[8-hydroxy-7-(pyrrolidin-1-ylmethyl)quinolin-5-yl]methyl]acetamide
CID 145977543
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-[(E)-2-phenylethenyl]pyrrolo[3,4-g]quinoline-6,8-dione
CID 10002452
7-(4-fluoro-benzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid dimethylamide
CID 10022606
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-[(E)-2-phenylethenyl]-6H-pyrrolo[3,4-g]quinolin-8-one
CID 10070127
5-Ethyl-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione
CID 10315851
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(2-oxo-1H-pyridin-3-yl)-6H-pyrrolo[3,4-g]quinolin-8-one
CID 10340979
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
CID 10381439
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-[(E)-oct-1-enyl]pyrrolo[3,4-g]quinoline-6,8-dione
CID 10388083
7-[(4-fluorophenyl)methyl]-5-(2-fluoro-3-pyridinyl)-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 10431261

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]cyclopropane-1-carboxamide (CID 90750037) is 1-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]cyclopropane-1-carboxamide is Cn1cc2c(C3(C(N)=O)CC3)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O.
What is the InChIKey of 1-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]cyclopropane-1-carboxamide?
The InChIKey is WBZKVMQSIGCRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3/c1-27-11-16-17(21(27)29)20(28)19-15(18(16)23(6-7-23)22(25)30)9-13(10-26-19)8-12-2-4-14(24)5-3-12/h2-5,9-11,28-29H,6-8H2,1H3,(H2,25,30).
What are the key properties of 1-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]cyclopropane-1-carboxamide?
1-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]cyclopropane-1-carboxamide has a molecular weight of 405.43 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 90750037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).