cyclobutyl-[(1S)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone

C28H32FN3O3 — CID 71760081

IUPACcyclobutyl-[(1S)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone
SMILESCOc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCC1)CC31CN(Cc2cccc(F)c2)C1
InChIInChI=1S/C28H32FN3O3/c1-30-23-12-21(35-2)9-10-22(23)25-26(30)24(14-33)32(27(34)19-6-4-7-19)17-28(25)15-31(16-28)13-18-5-3-8-20(29)11-18/h3,5,8-12,19,24,33H,4,6-7,13-17H2,1-2H3/t24-/m1/s1
InChIKeyMWEYVCBGCIXEHQ-XMMPIXPASA-N
MW477.58 g/mol
LogP3.76
Rot. Bonds5

About cyclobutyl-[(1S)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone

cyclobutyl-[(1S)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone (PubChem CID 71760081) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is cyclobutyl-[(1S)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(1S)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone
PubChem CID71760081
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC Namecyclobutyl-[(1S)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone
SMILESCOc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCC1)CC31CN(Cc2cccc(F)c2)C1
InChIInChI=1S/C28H32FN3O3/c1-30-23-12-21(35-2)9-10-22(23)25-26(30)24(14-33)32(27(34)19-6-4-7-19)17-28(25)15-31(16-28)13-18-5-3-8-20(29)11-18/h3,5,8-12,19,24,33H,4,6-7,13-17H2,1-2H3/t24-/m1/s1
InChIKeyMWEYVCBGCIXEHQ-XMMPIXPASA-N
XLogP3.76
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1-N'-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide
CID 71759153
[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(pyridine-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-(oxan-4-yl)methanone
CID 71758896
1-[(1S)-1'-(2-cyclopropylacetyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]butan-1-one
CID 71760633
1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone
CID 71759517
1-[(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-morpholin-4-ylethanone
CID 71758832
(1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
CID 71760371
(4-fluorophenyl)-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone
CID 71760817
1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(oxan-4-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-pyridin-2-ylethanone
CID 134829559
[(1S)-1'-(cyclopropylmethyl)-7-methoxy-2-[(2-methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol
CID 71759006
cyclobutyl-[2-[(2-fluorophenyl)methyl]-9-[2-(2-hydroxyethoxy)ethyl]-7-methoxyspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
CID 142475533
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
cyclobutyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-9-(2-methoxyethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
CID 135382468

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(1S)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone?
The IUPAC name of cyclobutyl-[(1S)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone (CID 71760081) is cyclobutyl-[(1S)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone.
What is the SMILES notation for cyclobutyl-[(1S)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone?
The canonical SMILES for cyclobutyl-[(1S)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone is COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCC1)CC31CN(Cc2cccc(F)c2)C1.
What is the InChIKey of cyclobutyl-[(1S)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone?
The InChIKey is MWEYVCBGCIXEHQ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-30-23-12-21(35-2)9-10-22(23)25-26(30)24(14-33)32(27(34)19-6-4-7-19)17-28(25)15-31(16-28)13-18-5-3-8-20(29)11-18/h3,5,8-12,19,24,33H,4,6-7,13-17H2,1-2H3/t24-/m1/s1.
What are the key properties of cyclobutyl-[(1S)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone?
cyclobutyl-[(1S)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone has a molecular weight of 477.58 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(1S)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone is sourced from PubChem (CID 71760081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).