9-[1-(azetidin-3-yl)piperidin-4-yl]-4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine

C26H34N6O3 — CID 164545473

IUPAC9-[1-(azetidin-3-yl)piperidin-4-yl]-4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
SMILESCc1cc(C2CCN(C3CNC3)CC2)cc2c1OCc1c(ncnc1N1CCOC3(COC3)C1)N2
InChIInChI=1S/C26H34N6O3/c1-17-8-19(18-2-4-31(5-3-18)20-10-27-11-20)9-22-23(17)34-12-21-24(30-22)28-16-29-25(21)32-6-7-35-26(13-32)14-33-15-26/h8-9,16,18,20,27H,2-7,10-15H2,1H3,(H,28,29,30)
InChIKeyIFCPKVWMGBJXNO-UHFFFAOYSA-N
MW478.60 g/mol
LogP2.18
Rot. Bonds3

About 9-[1-(azetidin-3-yl)piperidin-4-yl]-4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine

9-[1-(azetidin-3-yl)piperidin-4-yl]-4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine (PubChem CID 164545473) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is 9-[1-(azetidin-3-yl)piperidin-4-yl]-4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine.

Molecular Properties

Compound Name9-[1-(azetidin-3-yl)piperidin-4-yl]-4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
PubChem CID164545473
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Name9-[1-(azetidin-3-yl)piperidin-4-yl]-4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
SMILESCc1cc(C2CCN(C3CNC3)CC2)cc2c1OCc1c(ncnc1N1CCOC3(COC3)C1)N2
InChIInChI=1S/C26H34N6O3/c1-17-8-19(18-2-4-31(5-3-18)20-10-27-11-20)9-22-23(17)34-12-21-24(30-22)28-16-29-25(21)32-6-7-35-26(13-32)14-33-15-26/h8-9,16,18,20,27H,2-7,10-15H2,1H3,(H,28,29,30)
InChIKeyIFCPKVWMGBJXNO-UHFFFAOYSA-N
XLogP2.18
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(azetidin-3-yl)piperidin-4-yl]-4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
The IUPAC name of 9-[1-(azetidin-3-yl)piperidin-4-yl]-4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine (CID 164545473) is 9-[1-(azetidin-3-yl)piperidin-4-yl]-4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine.
What is the SMILES notation for 9-[1-(azetidin-3-yl)piperidin-4-yl]-4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
The canonical SMILES for 9-[1-(azetidin-3-yl)piperidin-4-yl]-4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine is Cc1cc(C2CCN(C3CNC3)CC2)cc2c1OCc1c(ncnc1N1CCOC3(COC3)C1)N2.
What is the InChIKey of 9-[1-(azetidin-3-yl)piperidin-4-yl]-4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
The InChIKey is IFCPKVWMGBJXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-17-8-19(18-2-4-31(5-3-18)20-10-27-11-20)9-22-23(17)34-12-21-24(30-22)28-16-29-25(21)32-6-7-35-26(13-32)14-33-15-26/h8-9,16,18,20,27H,2-7,10-15H2,1H3,(H,28,29,30).
What are the key properties of 9-[1-(azetidin-3-yl)piperidin-4-yl]-4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
9-[1-(azetidin-3-yl)piperidin-4-yl]-4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine has a molecular weight of 478.60 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(azetidin-3-yl)piperidin-4-yl]-4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine is sourced from PubChem (CID 164545473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).