3-[(4-chloro-2-fluorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one

C25H23ClFN3O2 — CID 123890661

IUPAC3-[(4-chloro-2-fluorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one
SMILESCn1c2c(c3ccc(-n4cccc(OCc5ccc(Cl)cc5F)c4=O)cc31)CNCCC2
InChIInChI=1S/C25H23ClFN3O2/c1-29-22-4-2-10-28-14-20(22)19-9-8-18(13-23(19)29)30-11-3-5-24(25(30)31)32-15-16-6-7-17(26)12-21(16)27/h3,5-9,11-13,28H,2,4,10,14-15H2,1H3
InChIKeyTXMXSGBKRJPNJP-UHFFFAOYSA-N
MW451.93 g/mol
LogP4.74
Rot. Bonds4

About 3-[(4-chloro-2-fluorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one

3-[(4-chloro-2-fluorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one (PubChem CID 123890661) has the molecular formula C25H23ClFN3O2 and a molecular weight of 451.93 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one
PubChem CID123890661
Molecular FormulaC25H23ClFN3O2
Molecular Weight451.93 g/mol
Exact Mass451.15
IUPAC Name3-[(4-chloro-2-fluorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one
SMILESCn1c2c(c3ccc(-n4cccc(OCc5ccc(Cl)cc5F)c4=O)cc31)CNCCC2
InChIInChI=1S/C25H23ClFN3O2/c1-29-22-4-2-10-28-14-20(22)19-9-8-18(13-23(19)29)30-11-3-5-24(25(30)31)32-15-16-6-7-17(26)12-21(16)27/h3,5-9,11-13,28H,2,4,10,14-15H2,1H3
InChIKeyTXMXSGBKRJPNJP-UHFFFAOYSA-N
XLogP4.74
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one?
The IUPAC name of 3-[(4-chloro-2-fluorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one (CID 123890661) is 3-[(4-chloro-2-fluorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one.
What is the SMILES notation for 3-[(4-chloro-2-fluorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one?
The canonical SMILES for 3-[(4-chloro-2-fluorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one is Cn1c2c(c3ccc(-n4cccc(OCc5ccc(Cl)cc5F)c4=O)cc31)CNCCC2.
What is the InChIKey of 3-[(4-chloro-2-fluorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one?
The InChIKey is TXMXSGBKRJPNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O2/c1-29-22-4-2-10-28-14-20(22)19-9-8-18(13-23(19)29)30-11-3-5-24(25(30)31)32-15-16-6-7-17(26)12-21(16)27/h3,5-9,11-13,28H,2,4,10,14-15H2,1H3.
What are the key properties of 3-[(4-chloro-2-fluorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one?
3-[(4-chloro-2-fluorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one has a molecular weight of 451.93 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one is sourced from PubChem (CID 123890661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).