8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine

C23H22ClFN4O — CID 137357417

IUPAC8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine
SMILESCN1Cc2cc(Cl)ccc2-c2c(C3CC4(C3)CN(c3ccc(F)cn3)C4)noc2C1
InChIInChI=1S/C23H22ClFN4O/c1-28-10-14-6-16(24)2-4-18(14)21-19(11-28)30-27-22(21)15-7-23(8-15)12-29(13-23)20-5-3-17(25)9-26-20/h2-6,9,15H,7-8,10-13H2,1H3
InChIKeyDAYCELMRMNQWMG-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.86
Rot. Bonds2

About 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine

8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine (PubChem CID 137357417) has the molecular formula C23H22ClFN4O and a molecular weight of 424.91 g/mol. Its IUPAC name is 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine.

Molecular Properties

Compound Name8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine
PubChem CID137357417
Molecular FormulaC23H22ClFN4O
Molecular Weight424.91 g/mol
Exact Mass424.15
IUPAC Name8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine
SMILESCN1Cc2cc(Cl)ccc2-c2c(C3CC4(C3)CN(c3ccc(F)cn3)C4)noc2C1
InChIInChI=1S/C23H22ClFN4O/c1-28-10-14-6-16(24)2-4-18(14)21-19(11-28)30-27-22(21)15-7-23(8-15)12-29(13-23)20-5-3-17(25)9-26-20/h2-6,9,15H,7-8,10-13H2,1H3
InChIKeyDAYCELMRMNQWMG-UHFFFAOYSA-N
XLogP4.86
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine?
The IUPAC name of 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine (CID 137357417) is 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine.
What is the SMILES notation for 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine?
The canonical SMILES for 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine is CN1Cc2cc(Cl)ccc2-c2c(C3CC4(C3)CN(c3ccc(F)cn3)C4)noc2C1.
What is the InChIKey of 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine?
The InChIKey is DAYCELMRMNQWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O/c1-28-10-14-6-16(24)2-4-18(14)21-19(11-28)30-27-22(21)15-7-23(8-15)12-29(13-23)20-5-3-17(25)9-26-20/h2-6,9,15H,7-8,10-13H2,1H3.
What are the key properties of 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine?
8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine has a molecular weight of 424.91 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine is sourced from PubChem (CID 137357417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).