(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]

C33H38N4O2 — CID 11329892

IUPAC(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]
SMILESCc1cc(C)c(C2=NO[C@@]3(C2)C[C@]2(c4ccccc4)ON=C(c4c(C)cc(C)cc4C)N2CCN3C)c(C)c1
InChIInChI=1S/C33H38N4O2/c1-21-15-23(3)29(24(4)16-21)28-19-32(38-34-28)20-33(27-11-9-8-10-12-27)37(14-13-36(32)7)31(35-39-33)30-25(5)17-22(2)18-26(30)6/h8-12,15-18H,13-14,19-20H2,1-7H3/t32-,33+/m0/s1
InChIKeyKAYMDYHAOVOZBX-JHOUSYSJSA-N
MW522.69 g/mol
LogP6.24
Rot. Bonds3

About (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]

(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] (PubChem CID 11329892) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID11329892
Molecular FormulaC33H38N4O2
Molecular Weight522.69 g/mol
Exact Mass522.30
IUPAC Name(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]
SMILESCc1cc(C)c(C2=NO[C@@]3(C2)C[C@]2(c4ccccc4)ON=C(c4c(C)cc(C)cc4C)N2CCN3C)c(C)c1
InChIInChI=1S/C33H38N4O2/c1-21-15-23(3)29(24(4)16-21)28-19-32(38-34-28)20-33(27-11-9-8-10-12-27)37(14-13-36(32)7)31(35-39-33)30-25(5)17-22(2)18-26(30)6/h8-12,15-18H,13-14,19-20H2,1-7H3/t32-,33+/m0/s1
InChIKeyKAYMDYHAOVOZBX-JHOUSYSJSA-N
XLogP6.24
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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] 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
7-methyl-8,9a-diphenyl-3-(2,4,6-trimethylphenyl)-5H,6H,7H,9aH-[1,4]diazepino[1,7-d][1,2,4]oxadiazole
CID 14913496
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'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
7-Methyl-9a-phenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine
CID 11382441
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

Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is Cc1cc(C)c(C2=NO[C@@]3(C2)C[C@]2(c4ccccc4)ON=C(c4c(C)cc(C)cc4C)N2CCN3C)c(C)c1.
What is the InChIKey of (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]?
The InChIKey is KAYMDYHAOVOZBX-JHOUSYSJSA-N. The full InChI is InChI=1S/C33H38N4O2/c1-21-15-23(3)29(24(4)16-21)28-19-32(38-34-28)20-33(27-11-9-8-10-12-27)37(14-13-36(32)7)31(35-39-33)30-25(5)17-22(2)18-26(30)6/h8-12,15-18H,13-14,19-20H2,1-7H3/t32-,33+/m0/s1.
What are the key properties of (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]?
(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] has a molecular weight of 522.69 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 11329892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).