8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2H-pyridin-1-yl]-10-methyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indole

C24H25FN4O — CID 123958471

IUPAC8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2H-pyridin-1-yl]-10-methyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indole
SMILESCn1c2c(c3ccc(N4C=CC(OCc5ccc(F)cn5)=CC4)cc31)CCCNC2
InChIInChI=1S/C24H25FN4O/c1-28-23-13-19(6-7-22(23)21-3-2-10-26-15-24(21)28)29-11-8-20(9-12-29)30-16-18-5-4-17(25)14-27-18/h4-9,11,13-14,26H,2-3,10,12,15-16H2,1H3
InChIKeyHJUSOTQUTUKJRH-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.18
Rot. Bonds4

About 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2H-pyridin-1-yl]-10-methyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indole

8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2H-pyridin-1-yl]-10-methyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indole (PubChem CID 123958471) has the molecular formula C24H25FN4O and a molecular weight of 404.49 g/mol. Its IUPAC name is 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2H-pyridin-1-yl]-10-methyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indole.

Molecular Properties

Compound Name8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2H-pyridin-1-yl]-10-methyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indole
PubChem CID123958471
Molecular FormulaC24H25FN4O
Molecular Weight404.49 g/mol
Exact Mass404.20
IUPAC Name8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2H-pyridin-1-yl]-10-methyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indole
SMILESCn1c2c(c3ccc(N4C=CC(OCc5ccc(F)cn5)=CC4)cc31)CCCNC2
InChIInChI=1S/C24H25FN4O/c1-28-23-13-19(6-7-22(23)21-3-2-10-26-15-24(21)28)29-11-8-20(9-12-29)30-16-18-5-4-17(25)14-27-18/h4-9,11,13-14,26H,2-3,10,12,15-16H2,1H3
InChIKeyHJUSOTQUTUKJRH-UHFFFAOYSA-N
XLogP4.18
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2H-pyridin-1-yl]-10-methyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indole with MolForge

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Related Compounds

4-(Benzyloxy)-1-(10-methyl-1,2,3,4,5,10-hexahydroazepino[3,4-b]indol-8-yl)pyridin-2(1H)-one
CID 49869488
4-[(5-Fluoro-2-pyridinyl)methoxy]-1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)pyridin-2-one
CID 50903067
ALB-127158(a)
CID 44193892
4-(benzyloxy)-1-(6-methyl-1,2,3,4,5,6-hexahydroazepino[4,3-b]indol-8-yl)pyridin-2(1H)-one
CID 49868670
4-[(5-Fluoro-2-pyridinyl)methoxy]-1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)pyridin-2-one
CID 49868676
1-(2,3,5,10,11,11a-hexahydro-1H-indolizino[7,6-b]indol-8-yl)-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one
CID 49868781
4-[(5-Fluoro-2-pyridinyl)methoxy]-1-(11-methyl-1,2,3,5,6,11b-hexahydroindolizino[8,7-b]indol-9-yl)pyridin-2-one
CID 49868784
1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)-4-[[6-(trifluoromethyl)pyridin-3-yl]methoxy]pyridin-2-one
CID 49868805
4-[(5-fluoro-2-pyridinyl)methoxy]-1-(5-methyl-6a,7,8,9,10,12-hexahydro-6H-indolo[2,3-b]quinolizin-3-yl)pyridin-2-one
CID 49868914
4-[(5-fluoro-2-pyridinyl)methoxy]-1-(8-methyl-2,3,4,6,7,12c-hexahydro-1H-indolo[3,2-a]quinolizin-10-yl)pyridin-2-one
CID 49868915
5-[(5-fluoro-2-pyridinyl)methoxy]-2-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)pyridazin-3-one
CID 49868938
4-((5-fluoropyridin-2-yl)methoxy)-1-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-8-yl)-pyridin-2(1H)-one
CID 49868941

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2H-pyridin-1-yl]-10-methyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indole?
The IUPAC name of 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2H-pyridin-1-yl]-10-methyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indole (CID 123958471) is 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2H-pyridin-1-yl]-10-methyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indole.
What is the SMILES notation for 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2H-pyridin-1-yl]-10-methyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indole?
The canonical SMILES for 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2H-pyridin-1-yl]-10-methyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indole is Cn1c2c(c3ccc(N4C=CC(OCc5ccc(F)cn5)=CC4)cc31)CCCNC2.
What is the InChIKey of 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2H-pyridin-1-yl]-10-methyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indole?
The InChIKey is HJUSOTQUTUKJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O/c1-28-23-13-19(6-7-22(23)21-3-2-10-26-15-24(21)28)29-11-8-20(9-12-29)30-16-18-5-4-17(25)14-27-18/h4-9,11,13-14,26H,2-3,10,12,15-16H2,1H3.
What are the key properties of 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2H-pyridin-1-yl]-10-methyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indole?
8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2H-pyridin-1-yl]-10-methyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indole has a molecular weight of 404.49 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2H-pyridin-1-yl]-10-methyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indole is sourced from PubChem (CID 123958471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).