1-[2-(cyclobutadienyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one

C28H25FN4O2 — CID 66874607

IUPAC1-[2-(cyclobutadienyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one
SMILESCn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CN(C1=CC=C1)CCC2
InChIInChI=1S/C28H25FN4O2/c1-31-26-6-3-12-32(21-4-2-5-21)17-25(26)24-10-9-22(14-27(24)31)33-13-11-23(15-28(33)34)35-18-20-8-7-19(29)16-30-20/h2,4-5,7-11,13-16H,3,6,12,17-18H2,1H3
InChIKeyCKFJKKTUZWYLPO-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.64
Rot. Bonds5

About 1-[2-(cyclobutadienyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one

1-[2-(cyclobutadienyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one (PubChem CID 66874607) has the molecular formula C28H25FN4O2 and a molecular weight of 468.53 g/mol. Its IUPAC name is 1-[2-(cyclobutadienyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one.

Molecular Properties

Compound Name1-[2-(cyclobutadienyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one
PubChem CID66874607
Molecular FormulaC28H25FN4O2
Molecular Weight468.53 g/mol
Exact Mass468.20
IUPAC Name1-[2-(cyclobutadienyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one
SMILESCn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CN(C1=CC=C1)CCC2
InChIInChI=1S/C28H25FN4O2/c1-31-26-6-3-12-32(21-4-2-5-21)17-25(26)24-10-9-22(14-27(24)31)33-13-11-23(15-28(33)34)35-18-20-8-7-19(29)16-30-20/h2,4-5,7-11,13-16H,3,6,12,17-18H2,1H3
InChIKeyCKFJKKTUZWYLPO-UHFFFAOYSA-N
XLogP4.64
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(cyclobutadienyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one;methane
CID 161383241
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;hydrochloride
CID 66603398
tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylate
CID 58093403
4-[(5-fluoro-2-pyridinyl)methoxy]-1-(12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-10-yl)pyridin-2-one;hydrochloride
CID 66603355
5-[(5-fluoro-2-pyridinyl)methoxy]-2-(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-3-yl)pyridazin-3-one;hydrochloride
CID 160907447
1-(2-chloro-1,3,4,5-tetrahydro-[1]benzofuro[3,2-c]azepin-9-yl)-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one
CID 90208378
6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene-16-carboxylic acid
CID 66608597
4-[(5-ethyl-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 70805295
4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2-propan-2-yl-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-7-yl)pyridin-2-one
CID 90201232
4-[(5-chloro-2-pyridinyl)methoxy]-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one;methane
CID 159970322
4-[(5-chloro-2-pyridinyl)methoxy]-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one;dihydrochloride
CID 68657399
4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2-propan-2-yl-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-7-yl)pyridin-2-one;hydrochloride
CID 90201231

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclobutadienyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one?
The IUPAC name of 1-[2-(cyclobutadienyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one (CID 66874607) is 1-[2-(cyclobutadienyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one.
What is the SMILES notation for 1-[2-(cyclobutadienyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one?
The canonical SMILES for 1-[2-(cyclobutadienyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one is Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CN(C1=CC=C1)CCC2.
What is the InChIKey of 1-[2-(cyclobutadienyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one?
The InChIKey is CKFJKKTUZWYLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O2/c1-31-26-6-3-12-32(21-4-2-5-21)17-25(26)24-10-9-22(14-27(24)31)33-13-11-23(15-28(33)34)35-18-20-8-7-19(29)16-30-20/h2,4-5,7-11,13-16H,3,6,12,17-18H2,1H3.
What are the key properties of 1-[2-(cyclobutadienyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one?
1-[2-(cyclobutadienyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one has a molecular weight of 468.53 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclobutadienyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one is sourced from PubChem (CID 66874607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).