1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one

C26H37N3O4 — CID 133068989

IUPAC1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one
SMILESO=C1NCC2(CCCCCOc3ccccc31)CCN(C(=O)CN1CCCCCC1=O)CC2
InChIInChI=1S/C26H37N3O4/c30-23-11-3-1-7-15-29(23)19-24(31)28-16-13-26(14-17-28)12-6-2-8-18-33-22-10-5-4-9-21(22)25(32)27-20-26/h4-5,9-10H,1-3,6-8,11-20H2,(H,27,32)
InChIKeyUSDXXLJPZGUSSX-UHFFFAOYSA-N
MW455.60 g/mol
LogP3.38
Rot. Bonds2

About 1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one

1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one (PubChem CID 133068989) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is 1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one.

Molecular Properties

Compound Name1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one
PubChem CID133068989
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC Name1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one
SMILESO=C1NCC2(CCCCCOc3ccccc31)CCN(C(=O)CN1CCCCCC1=O)CC2
InChIInChI=1S/C26H37N3O4/c30-23-11-3-1-7-15-29(23)19-24(31)28-16-13-26(14-17-28)12-6-2-8-18-33-22-10-5-4-9-21(22)25(32)27-20-26/h4-5,9-10H,1-3,6-8,11-20H2,(H,27,32)
InChIKeyUSDXXLJPZGUSSX-UHFFFAOYSA-N
XLogP3.38
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one with MolForge

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Related Compounds

1'-[2-(4-methylpiperidin-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one
CID 133067619
1'-[3-(5-methylpyrazol-1-yl)propanoyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one
CID 133070351
N-[2-oxo-2-(12-oxospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,4'-piperidine]-1'-yl)ethyl]methanesulfonamide
CID 133067600
1'-(oxane-4-carbonyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,3'-piperidine]-11-one
CID 133066338
14-chloro-1'-(2-phenylacetyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069148
1-[2-oxo-2-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethyl]pyrrolidin-2-one
CID 110066359
14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069039
1'-[2-(4-chlorophenoxy)acetyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one
CID 133066438
1'-[2-(benzotriazol-2-yl)acetyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 133067865
1'-[1-(2-fluorophenyl)cyclopentanecarbonyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one
CID 133070068
(2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 95793127
1'-(3,4-dichlorobenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one
CID 110074856

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one?
The IUPAC name of 1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one (CID 133068989) is 1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one.
What is the SMILES notation for 1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one?
The canonical SMILES for 1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one is O=C1NCC2(CCCCCOc3ccccc31)CCN(C(=O)CN1CCCCCC1=O)CC2.
What is the InChIKey of 1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one?
The InChIKey is USDXXLJPZGUSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4/c30-23-11-3-1-7-15-29(23)19-24(31)28-16-13-26(14-17-28)12-6-2-8-18-33-22-10-5-4-9-21(22)25(32)27-20-26/h4-5,9-10H,1-3,6-8,11-20H2,(H,27,32).
What are the key properties of 1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one?
1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one has a molecular weight of 455.60 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one is sourced from PubChem (CID 133068989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).