6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-8-methylpyrido[2,3-b][1,5]benzoxazepin-5-one

C23H25N3O5 — CID 46275545

IUPAC6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-8-methylpyrido[2,3-b][1,5]benzoxazepin-5-one
SMILESCc1ccc2c(c1)N(CCC(=O)N1CCC3(CC1)OCCO3)C(=O)c1cccnc1O2
InChIInChI=1S/C23H25N3O5/c1-16-4-5-19-18(15-16)26(22(28)17-3-2-9-24-21(17)31-19)10-6-20(27)25-11-7-23(8-12-25)29-13-14-30-23/h2-5,9,15H,6-8,10-14H2,1H3
InChIKeyZPEDIKJVMYXOCG-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.90
Rot. Bonds3

About 6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-8-methylpyrido[2,3-b][1,5]benzoxazepin-5-one

6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-8-methylpyrido[2,3-b][1,5]benzoxazepin-5-one (PubChem CID 46275545) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-8-methylpyrido[2,3-b][1,5]benzoxazepin-5-one.

Molecular Properties

Compound Name6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-8-methylpyrido[2,3-b][1,5]benzoxazepin-5-one
PubChem CID46275545
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-8-methylpyrido[2,3-b][1,5]benzoxazepin-5-one
SMILESCc1ccc2c(c1)N(CCC(=O)N1CCC3(CC1)OCCO3)C(=O)c1cccnc1O2
InChIInChI=1S/C23H25N3O5/c1-16-4-5-19-18(15-16)26(22(28)17-3-2-9-24-21(17)31-19)10-6-20(27)25-11-7-23(8-12-25)29-13-14-30-23/h2-5,9,15H,6-8,10-14H2,1H3
InChIKeyZPEDIKJVMYXOCG-UHFFFAOYSA-N
XLogP2.90
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-8-methylpyrido[2,3-b][1,5]benzoxazepin-5-one?
The IUPAC name of 6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-8-methylpyrido[2,3-b][1,5]benzoxazepin-5-one (CID 46275545) is 6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-8-methylpyrido[2,3-b][1,5]benzoxazepin-5-one.
What is the SMILES notation for 6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-8-methylpyrido[2,3-b][1,5]benzoxazepin-5-one?
The canonical SMILES for 6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-8-methylpyrido[2,3-b][1,5]benzoxazepin-5-one is Cc1ccc2c(c1)N(CCC(=O)N1CCC3(CC1)OCCO3)C(=O)c1cccnc1O2.
What is the InChIKey of 6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-8-methylpyrido[2,3-b][1,5]benzoxazepin-5-one?
The InChIKey is ZPEDIKJVMYXOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-16-4-5-19-18(15-16)26(22(28)17-3-2-9-24-21(17)31-19)10-6-20(27)25-11-7-23(8-12-25)29-13-14-30-23/h2-5,9,15H,6-8,10-14H2,1H3.
What are the key properties of 6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-8-methylpyrido[2,3-b][1,5]benzoxazepin-5-one?
6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-8-methylpyrido[2,3-b][1,5]benzoxazepin-5-one has a molecular weight of 423.47 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-8-methylpyrido[2,3-b][1,5]benzoxazepin-5-one is sourced from PubChem (CID 46275545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).