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;1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)-4-phenylmethoxypyridin-2-one

C55H60FN7O4 — CID 123821707

IUPAC4-[(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;1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)-4-phenylmethoxypyridin-2-one
SMILESCC(C)N1CCc2c(n(C)c3cc(-n4ccc(OCc5ccc(F)cn5)cc4=O)ccc23)CC1.CC(C)N1CCc2c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)CC1
InChIInChI=1S/C28H31N3O2.C27H29FN4O2/c1-20(2)30-14-12-25-24-10-9-22(17-27(24)29(3)26(25)13-15-30)31-16-11-23(18-28(31)32)33-19-21-7-5-4-6-8-21;1-18(2)31-11-9-24-23-7-6-21(14-26(23)30(3)25(24)10-12-31)32-13-8-22(15-27(32)33)34-17-20-5-4-19(28)16-29-20/h4-11,16-18,20H,12-15,19H2,1-3H3;4-8,13-16,18H,9-12,17H2,1-3H3
InChIKeyWJRPPUAFSURSQE-UHFFFAOYSA-N
MW902.13 g/mol
LogP8.97
Rot. Bonds10

About 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;1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)-4-phenylmethoxypyridin-2-one

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;1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)-4-phenylmethoxypyridin-2-one (PubChem CID 123821707) has the molecular formula C55H60FN7O4 and a molecular weight of 902.13 g/mol. Its IUPAC name is 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;1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)-4-phenylmethoxypyridin-2-one.

Molecular Properties

Compound Name4-[(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;1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)-4-phenylmethoxypyridin-2-one
PubChem CID123821707
Molecular FormulaC55H60FN7O4
Molecular Weight902.13 g/mol
Exact Mass901.47
IUPAC Name4-[(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;1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)-4-phenylmethoxypyridin-2-one
SMILESCC(C)N1CCc2c(n(C)c3cc(-n4ccc(OCc5ccc(F)cn5)cc4=O)ccc23)CC1.CC(C)N1CCc2c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)CC1
InChIInChI=1S/C28H31N3O2.C27H29FN4O2/c1-20(2)30-14-12-25-24-10-9-22(17-27(24)29(3)26(25)13-15-30)31-16-11-23(18-28(31)32)33-19-21-7-5-4-6-8-21;1-18(2)31-11-9-24-23-7-6-21(14-26(23)30(3)25(24)10-12-31)32-13-8-22(15-27(32)33)34-17-20-5-4-19(28)16-29-20/h4-11,16-18,20H,12-15,19H2,1-3H3;4-8,13-16,18H,9-12,17H2,1-3H3
InChIKeyWJRPPUAFSURSQE-UHFFFAOYSA-N
XLogP8.97
TPSA91.69 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.13
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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;1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-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
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
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
1-(8-methyl-2,3,4,6,7,12c-hexahydro-1H-indolo[3,2-a]quinolizin-10-yl)-4-phenylmethoxypyridin-2-one
CID 49868916
1-(8-methyl-2,3,4,6,7,12c-hexahydro-1H-indolo[3,2-a]quinolizin-10-yl)-4-[(6-methyl-3-pyridinyl)methoxy]pyridin-2-one
CID 49868917

Frequently Asked Questions

What is the IUPAC name of 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;1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)-4-phenylmethoxypyridin-2-one?
The IUPAC name of 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;1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)-4-phenylmethoxypyridin-2-one (CID 123821707) is 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;1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)-4-phenylmethoxypyridin-2-one.
What is the SMILES notation for 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;1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)-4-phenylmethoxypyridin-2-one?
The canonical SMILES for 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;1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)-4-phenylmethoxypyridin-2-one is CC(C)N1CCc2c(n(C)c3cc(-n4ccc(OCc5ccc(F)cn5)cc4=O)ccc23)CC1.CC(C)N1CCc2c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)CC1.
What is the InChIKey of 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;1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)-4-phenylmethoxypyridin-2-one?
The InChIKey is WJRPPUAFSURSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2.C27H29FN4O2/c1-20(2)30-14-12-25-24-10-9-22(17-27(24)29(3)26(25)13-15-30)31-16-11-23(18-28(31)32)33-19-21-7-5-4-6-8-21;1-18(2)31-11-9-24-23-7-6-21(14-26(23)30(3)25(24)10-12-31)32-13-8-22(15-27(32)33)34-17-20-5-4-19(28)16-29-20/h4-11,16-18,20H,12-15,19H2,1-3H3;4-8,13-16,18H,9-12,17H2,1-3H3.
What are the key properties of 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;1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)-4-phenylmethoxypyridin-2-one?
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;1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)-4-phenylmethoxypyridin-2-one has a molecular weight of 902.13 g/mol, XLogP of 8.97, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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;1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)-4-phenylmethoxypyridin-2-one is sourced from PubChem (CID 123821707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).