(5S,9'aR)-7',9'a-dimethyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine]

C28H36N4O2 — CID 163168507

IUPAC(5S,9'aR)-7',9'a-dimethyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine]
SMILESCc1cc(C)c(C2=NO[C@@]3(C2)C[C@@]2(C)ON=C(c4c(C)cc(C)cc4C)N2CCN3C)c(C)c1
InChIInChI=1S/C28H36N4O2/c1-17-11-19(3)24(20(4)12-17)23-15-28(34-29-23)16-27(7)32(10-9-31(28)8)26(30-33-27)25-21(5)13-18(2)14-22(25)6/h11-14H,9-10,15-16H2,1-8H3/t27-,28+/m1/s1
InChIKeyUJVMREWFNTWUOH-IZLXSDGUSA-N
MW460.62 g/mol
LogP5.10
Rot. Bonds2

About (5S,9'aR)-7',9'a-dimethyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine]

(5S,9'aR)-7',9'a-dimethyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine] (PubChem CID 163168507) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is (5S,9'aR)-7',9'a-dimethyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine].

Molecular Properties

Compound Name(5S,9'aR)-7',9'a-dimethyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine]
PubChem CID163168507
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC Name(5S,9'aR)-7',9'a-dimethyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine]
SMILESCc1cc(C)c(C2=NO[C@@]3(C2)C[C@@]2(C)ON=C(c4c(C)cc(C)cc4C)N2CCN3C)c(C)c1
InChIInChI=1S/C28H36N4O2/c1-17-11-19(3)24(20(4)12-17)23-15-28(34-29-23)16-27(7)32(10-9-31(28)8)26(30-33-27)25-21(5)13-18(2)14-22(25)6/h11-14H,9-10,15-16H2,1-8H3/t27-,28+/m1/s1
InChIKeyUJVMREWFNTWUOH-IZLXSDGUSA-N
XLogP5.10
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S,9'aR)-7',9'a-dimethyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine] with MolForge

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Related Compounds

(1R,3S)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642130
(1R,3R)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642131
(1R,3R)-1-methyl-3-phenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642134
2,9,10-Trimethyl-5,11-bis(2,4,6-trimethylphenyl)-3,13-dioxa-4,6,9,12-tetrazatricyclo[8.3.0.02,6]trideca-4,11-diene
CID 14913500
(1S,3S)-1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 21598913
(1S,3S)-1-methyl-3-phenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 101526730
(5S,9'aR)-7'-methyl-9'a-phenyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine]
CID 11329892
(5S,9'aS)-7',9'a-dimethyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine]
CID 11374600
1,3-Dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642129
1-Methyl-3-phenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642132
(1S,3R)-1-methyl-3-phenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642133
1,3-Diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642135

Frequently Asked Questions

What is the IUPAC name of (5S,9'aR)-7',9'a-dimethyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine]?
The IUPAC name of (5S,9'aR)-7',9'a-dimethyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine] (CID 163168507) is (5S,9'aR)-7',9'a-dimethyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine].
What is the SMILES notation for (5S,9'aR)-7',9'a-dimethyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine]?
The canonical SMILES for (5S,9'aR)-7',9'a-dimethyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine] is Cc1cc(C)c(C2=NO[C@@]3(C2)C[C@@]2(C)ON=C(c4c(C)cc(C)cc4C)N2CCN3C)c(C)c1.
What is the InChIKey of (5S,9'aR)-7',9'a-dimethyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine]?
The InChIKey is UJVMREWFNTWUOH-IZLXSDGUSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-17-11-19(3)24(20(4)12-17)23-15-28(34-29-23)16-27(7)32(10-9-31(28)8)26(30-33-27)25-21(5)13-18(2)14-22(25)6/h11-14H,9-10,15-16H2,1-8H3/t27-,28+/m1/s1.
What are the key properties of (5S,9'aR)-7',9'a-dimethyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine]?
(5S,9'aR)-7',9'a-dimethyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine] has a molecular weight of 460.62 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9'aR)-7',9'a-dimethyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine] is sourced from PubChem (CID 163168507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).