1-[(1S)-1'-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone

C24H24FN3O4 — CID 71758972

IUPAC1-[(1S)-1'-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone
SMILESCOc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(C)=O)CC31CN(C(=O)c2cccc(F)c2)C1
InChIInChI=1S/C24H24FN3O4/c1-14(30)28-13-24(11-27(12-24)23(31)15-4-3-5-16(25)8-15)21-18-7-6-17(32-2)9-19(18)26-22(21)20(28)10-29/h3-9,20,26,29H,10-13H2,1-2H3/t20-/m1/s1
InChIKeyCXTRXLSTQCFPLU-HXUWFJFHSA-N
MW437.47 g/mol
LogP2.60
Rot. Bonds3

About 1-[(1S)-1'-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone

1-[(1S)-1'-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone (PubChem CID 71758972) has the molecular formula C24H24FN3O4 and a molecular weight of 437.47 g/mol. Its IUPAC name is 1-[(1S)-1'-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S)-1'-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone
PubChem CID71758972
Molecular FormulaC24H24FN3O4
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC Name1-[(1S)-1'-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone
SMILESCOc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(C)=O)CC31CN(C(=O)c2cccc(F)c2)C1
InChIInChI=1S/C24H24FN3O4/c1-14(30)28-13-24(11-27(12-24)23(31)15-4-3-5-16(25)8-15)21-18-7-6-17(32-2)9-19(18)26-22(21)20(28)10-29/h3-9,20,26,29H,10-13H2,1-2H3/t20-/m1/s1
InChIKeyCXTRXLSTQCFPLU-HXUWFJFHSA-N
XLogP2.60
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1S)-1'-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone with MolForge

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Related Compounds

(1S)-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-2-(pyridine-4-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide
CID 71760514
(1S)-1-N'-cyclopentyl-1-(hydroxymethyl)-7-methoxy-2-N-propan-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide
CID 71758865
1-[(1R)-1'-(1,3-benzoxazol-2-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone
CID 86763793
1-[(1S)-2-benzyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-phenylethanone
CID 71729867
1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(2-methoxyphenyl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone
CID 71759918
cyclopropyl-[2-[(2Z)-4-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone
CID 142343599
2-[4-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]phenoxy]acetic acid
CID 142475560
1-[4-[[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]ethanone
CID 142475511
(1S)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(morpholin-4-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
CID 86763565
1-[7-fluoro-1-(3-fluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone
CID 11638897
(1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(2-phenylethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
CID 86764878
2-cyclopropyl-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(pyridin-4-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone
CID 71729871

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1'-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone?
The IUPAC name of 1-[(1S)-1'-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone (CID 71758972) is 1-[(1S)-1'-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone.
What is the SMILES notation for 1-[(1S)-1'-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone?
The canonical SMILES for 1-[(1S)-1'-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone is COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(C)=O)CC31CN(C(=O)c2cccc(F)c2)C1.
What is the InChIKey of 1-[(1S)-1'-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone?
The InChIKey is CXTRXLSTQCFPLU-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24FN3O4/c1-14(30)28-13-24(11-27(12-24)23(31)15-4-3-5-16(25)8-15)21-18-7-6-17(32-2)9-19(18)26-22(21)20(28)10-29/h3-9,20,26,29H,10-13H2,1-2H3/t20-/m1/s1.
What are the key properties of 1-[(1S)-1'-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone?
1-[(1S)-1'-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone has a molecular weight of 437.47 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1'-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone is sourced from PubChem (CID 71758972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).