(3R)-1'-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

C30H34ClN3O4 — CID 110063034

IUPAC(3R)-1'-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
SMILESC[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)c3cc(-c4ccccc4Cl)on3)CC2)CN(C)C1=O
InChIInChI=1S/C30H34ClN3O4/c1-21-28(35)33(2)20-30(14-8-7-10-22-9-3-6-13-26(22)37-21)15-17-34(18-16-30)29(36)25-19-27(38-32-25)23-11-4-5-12-24(23)31/h3-6,9,11-13,19,21H,7-8,10,14-18,20H2,1-2H3/t21-/m1/s1
InChIKeyDPWZAAKOWFLUGA-OAQYLSRUSA-N
MW536.07 g/mol
LogP5.87
Rot. Bonds2

About (3R)-1'-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

(3R)-1'-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (PubChem CID 110063034) has the molecular formula C30H34ClN3O4 and a molecular weight of 536.07 g/mol. Its IUPAC name is (3R)-1'-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name(3R)-1'-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
PubChem CID110063034
Molecular FormulaC30H34ClN3O4
Molecular Weight536.07 g/mol
Exact Mass535.22
IUPAC Name(3R)-1'-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
SMILESC[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)c3cc(-c4ccccc4Cl)on3)CC2)CN(C)C1=O
InChIInChI=1S/C30H34ClN3O4/c1-21-28(35)33(2)20-30(14-8-7-10-22-9-3-6-13-26(22)37-21)15-17-34(18-16-30)29(36)25-19-27(38-32-25)23-11-4-5-12-24(23)31/h3-6,9,11-13,19,21H,7-8,10,14-18,20H2,1-2H3/t21-/m1/s1
InChIKeyDPWZAAKOWFLUGA-OAQYLSRUSA-N
XLogP5.87
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.07
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R)-1'-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one with MolForge

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Related Compounds

(3R)-3,5-dimethyl-1'-propanoylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133067986
1'-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133071137
(3R)-1'-(2-cyclopentylacetyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133067025
(3R)-1'-(1-ethyl-3-phenylpyrazole-5-carbonyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133071330
(3R)-3,5-dimethyl-1'-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110063035
(3R)-1'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133071408
1-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256257
(3R)-3-methyl-1'-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133072632
[5-(2-chlorophenyl)-1,2-oxazol-3-yl]-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 48689999
(5-methyl-1,2-oxazol-3-yl)-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110072010
[1-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]-(2-methylpyrazol-3-yl)methanone
CID 95799609
7-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066908

Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The IUPAC name of (3R)-1'-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (CID 110063034) is (3R)-1'-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.
What is the SMILES notation for (3R)-1'-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The canonical SMILES for (3R)-1'-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)c3cc(-c4ccccc4Cl)on3)CC2)CN(C)C1=O.
What is the InChIKey of (3R)-1'-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The InChIKey is DPWZAAKOWFLUGA-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H34ClN3O4/c1-21-28(35)33(2)20-30(14-8-7-10-22-9-3-6-13-26(22)37-21)15-17-34(18-16-30)29(36)25-19-27(38-32-25)23-11-4-5-12-24(23)31/h3-6,9,11-13,19,21H,7-8,10,14-18,20H2,1-2H3/t21-/m1/s1.
What are the key properties of (3R)-1'-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
(3R)-1'-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one has a molecular weight of 536.07 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is sourced from PubChem (CID 110063034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).