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

C23H19ClFN3O3 — CID 90208378

IUPAC1-(2-chloro-1,3,4,5-tetrahydro-[1]benzofuro[3,2-c]azepin-9-yl)-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one
SMILESO=c1cc(OCc2ccc(F)cn2)ccn1-c1ccc2oc3c(c2c1)CN(Cl)CCC3
InChIInChI=1S/C23H19ClFN3O3/c24-27-8-1-2-21-20(13-27)19-10-17(5-6-22(19)31-21)28-9-7-18(11-23(28)29)30-14-16-4-3-15(25)12-26-16/h3-7,9-12H,1-2,8,13-14H2
InChIKeyDIDOXFZIOYKBNY-UHFFFAOYSA-N
MW439.87 g/mol
LogP4.60
Rot. Bonds4

About 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

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 (PubChem CID 90208378) has the molecular formula C23H19ClFN3O3 and a molecular weight of 439.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(2-chloro-1,3,4,5-tetrahydro-[1]benzofuro[3,2-c]azepin-9-yl)-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one
PubChem CID90208378
Molecular FormulaC23H19ClFN3O3
Molecular Weight439.87 g/mol
Exact Mass439.11
IUPAC Name1-(2-chloro-1,3,4,5-tetrahydro-[1]benzofuro[3,2-c]azepin-9-yl)-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one
SMILESO=c1cc(OCc2ccc(F)cn2)ccn1-c1ccc2oc3c(c2c1)CN(Cl)CCC3
InChIInChI=1S/C23H19ClFN3O3/c24-27-8-1-2-21-20(13-27)19-10-17(5-6-22(19)31-21)28-9-7-18(11-23(28)29)30-14-16-4-3-15(25)12-26-16/h3-7,9-12H,1-2,8,13-14H2
InChIKeyDIDOXFZIOYKBNY-UHFFFAOYSA-N
XLogP4.60
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1cc(OCc2ccc(F)cn2)ccn1-c1ccc2oc3c(c2c1)CN(Cl)CCC3.
What is the InChIKey of 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?
The InChIKey is DIDOXFZIOYKBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O3/c24-27-8-1-2-21-20(13-27)19-10-17(5-6-22(19)31-21)28-9-7-18(11-23(28)29)30-14-16-4-3-15(25)12-26-16/h3-7,9-12H,1-2,8,13-14H2.
What are the key properties of 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?
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 has a molecular weight of 439.87 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90208378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).