4-[(5-fluoro-2-pyridinyl)methoxy]-1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)pyridin-2-one;1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)-4-phenylmethoxypyridin-2-one

C51H50FN5O4 — CID 123875050

IUPAC4-[(5-fluoro-2-pyridinyl)methoxy]-1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)pyridin-2-one;1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)-4-phenylmethoxypyridin-2-one
SMILESCn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CCCCC2.Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CCCCC2
InChIInChI=1S/C26H26N2O2.C25H24FN3O2/c1-27-24-11-7-3-6-10-22(24)23-13-12-20(16-25(23)27)28-15-14-21(17-26(28)29)30-18-19-8-4-2-5-9-19;1-28-23-6-4-2-3-5-21(23)22-10-9-19(13-24(22)28)29-12-11-20(14-25(29)30)31-16-18-8-7-17(26)15-27-18/h2,4-5,8-9,12-17H,3,6-7,10-11,18H2,1H3;7-15H,2-6,16H2,1H3
InChIKeyITXDVUYRECAADO-UHFFFAOYSA-N
MW815.99 g/mol
LogP9.89
Rot. Bonds8

About 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)pyridin-2-one;1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)-4-phenylmethoxypyridin-2-one

4-[(5-fluoro-2-pyridinyl)methoxy]-1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)pyridin-2-one;1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)-4-phenylmethoxypyridin-2-one (PubChem CID 123875050) has the molecular formula C51H50FN5O4 and a molecular weight of 815.99 g/mol. Its IUPAC name is 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)pyridin-2-one;1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)-4-phenylmethoxypyridin-2-one.

Molecular Properties

Compound Name4-[(5-fluoro-2-pyridinyl)methoxy]-1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)pyridin-2-one;1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)-4-phenylmethoxypyridin-2-one
PubChem CID123875050
Molecular FormulaC51H50FN5O4
Molecular Weight815.99 g/mol
Exact Mass815.38
IUPAC Name4-[(5-fluoro-2-pyridinyl)methoxy]-1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)pyridin-2-one;1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)-4-phenylmethoxypyridin-2-one
SMILESCn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CCCCC2.Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CCCCC2
InChIInChI=1S/C26H26N2O2.C25H24FN3O2/c1-27-24-11-7-3-6-10-22(24)23-13-12-20(16-25(23)27)28-15-14-21(17-26(28)29)30-18-19-8-4-2-5-9-19;1-28-23-6-4-2-3-5-21(23)22-10-9-19(13-24(22)28)29-12-11-20(14-25(29)30)31-16-18-8-7-17(26)15-27-18/h2,4-5,8-9,12-17H,3,6-7,10-11,18H2,1H3;7-15H,2-6,16H2,1H3
InChIKeyITXDVUYRECAADO-UHFFFAOYSA-N
XLogP9.89
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.99
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)pyridin-2-one;1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)-4-phenylmethoxypyridin-2-one with MolForge

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Related Compounds

1-(3-Methyl-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7-tetraen-6-yl)-4-phenylmethoxypyridin-2-one
CID 49836016
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
1-(2-Acetyl-5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)-4-(benzyloxy)pyridin-2(1H)-one
CID 44194482
4-(benzyloxy)-1-(2,5-dimethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2(1H)-one
CID 44194849
ALB-127158(a)
CID 44193892
1-(3-Methyl-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[[6-(trifluoromethyl)pyridin-3-yl]methoxy]pyridin-2-one
CID 49868664
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
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
1-(8-methyl-2,3,4,6,7,12c-hexahydro-1H-indolo[3,2-a]quinolizin-10-yl)-4-phenylmethoxypyridin-2-one
CID 49868916

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)pyridin-2-one;1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)-4-phenylmethoxypyridin-2-one?
The IUPAC name of 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)pyridin-2-one;1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)-4-phenylmethoxypyridin-2-one (CID 123875050) is 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)pyridin-2-one;1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)-4-phenylmethoxypyridin-2-one.
What is the SMILES notation for 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)pyridin-2-one;1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)-4-phenylmethoxypyridin-2-one?
The canonical SMILES for 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)pyridin-2-one;1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)-4-phenylmethoxypyridin-2-one is Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CCCCC2.Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CCCCC2.
What is the InChIKey of 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)pyridin-2-one;1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)-4-phenylmethoxypyridin-2-one?
The InChIKey is ITXDVUYRECAADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2.C25H24FN3O2/c1-27-24-11-7-3-6-10-22(24)23-13-12-20(16-25(23)27)28-15-14-21(17-26(28)29)30-18-19-8-4-2-5-9-19;1-28-23-6-4-2-3-5-21(23)22-10-9-19(13-24(22)28)29-12-11-20(14-25(29)30)31-16-18-8-7-17(26)15-27-18/h2,4-5,8-9,12-17H,3,6-7,10-11,18H2,1H3;7-15H,2-6,16H2,1H3.
What are the key properties of 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)pyridin-2-one;1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)-4-phenylmethoxypyridin-2-one?
4-[(5-fluoro-2-pyridinyl)methoxy]-1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)pyridin-2-one;1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)-4-phenylmethoxypyridin-2-one has a molecular weight of 815.99 g/mol, XLogP of 9.89, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)pyridin-2-one;1-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)-4-phenylmethoxypyridin-2-one is sourced from PubChem (CID 123875050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).