4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane

C20H25ClFN5O2 — CID 166139985

IUPAC4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane
SMILESFc1c(Cl)ncc2c(N3CCCOCC3)nc(OCC34CCCN3CCC4)nc12
InChIInChI=1S/C20H25ClFN5O2/c21-17-15(22)16-14(12-23-17)18(26-6-3-10-28-11-9-26)25-19(24-16)29-13-20-4-1-7-27(20)8-2-5-20/h12H,1-11,13H2
InChIKeyNUKSKYARSCVXCF-UHFFFAOYSA-N
MW421.90 g/mol
LogP3.05
Rot. Bonds4

About 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane

4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane (PubChem CID 166139985) has the molecular formula C20H25ClFN5O2 and a molecular weight of 421.90 g/mol. Its IUPAC name is 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane
PubChem CID166139985
Molecular FormulaC20H25ClFN5O2
Molecular Weight421.90 g/mol
Exact Mass421.17
IUPAC Name4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane
SMILESFc1c(Cl)ncc2c(N3CCCOCC3)nc(OCC34CCCN3CCC4)nc12
InChIInChI=1S/C20H25ClFN5O2/c21-17-15(22)16-14(12-23-17)18(26-6-3-10-28-11-9-26)25-19(24-16)29-13-20-4-1-7-27(20)8-2-5-20/h12H,1-11,13H2
InChIKeyNUKSKYARSCVXCF-UHFFFAOYSA-N
XLogP3.05
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane?
The IUPAC name of 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane (CID 166139985) is 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane.
What is the SMILES notation for 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane?
The canonical SMILES for 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane is Fc1c(Cl)ncc2c(N3CCCOCC3)nc(OCC34CCCN3CCC4)nc12.
What is the InChIKey of 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane?
The InChIKey is NUKSKYARSCVXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN5O2/c21-17-15(22)16-14(12-23-17)18(26-6-3-10-28-11-9-26)25-19(24-16)29-13-20-4-1-7-27(20)8-2-5-20/h12H,1-11,13H2.
What are the key properties of 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane?
4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane has a molecular weight of 421.90 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane is sourced from PubChem (CID 166139985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).