2',2'-dimethyl-3-(2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-yl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]

C26H29N3O — CID 136744344

IUPAC2',2'-dimethyl-3-(2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-yl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
SMILESCC1(C)C2CCC(C2)C12CC(C1=Nc3ccccc3NC(c3ccccc3)C1)=NO2
InChIInChI=1S/C26H29N3O/c1-25(2)18-12-13-19(14-18)26(25)16-24(29-30-26)23-15-22(17-8-4-3-5-9-17)27-20-10-6-7-11-21(20)28-23/h3-11,18-19,22,27H,12-16H2,1-2H3
InChIKeyHTCCNCUIKSEEAT-UHFFFAOYSA-N
MW399.54 g/mol
LogP6.29
Rot. Bonds2

About 2',2'-dimethyl-3-(2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-yl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]

2',2'-dimethyl-3-(2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-yl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] (PubChem CID 136744344) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is 2',2'-dimethyl-3-(2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-yl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane].

Molecular Properties

Compound Name2',2'-dimethyl-3-(2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-yl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
PubChem CID136744344
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name2',2'-dimethyl-3-(2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-yl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
SMILESCC1(C)C2CCC(C2)C12CC(C1=Nc3ccccc3NC(c3ccccc3)C1)=NO2
InChIInChI=1S/C26H29N3O/c1-25(2)18-12-13-19(14-18)26(25)16-24(29-30-26)23-15-22(17-8-4-3-5-9-17)27-20-10-6-7-11-21(20)28-23/h3-11,18-19,22,27H,12-16H2,1-2H3
InChIKeyHTCCNCUIKSEEAT-UHFFFAOYSA-N
XLogP6.29
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2',2'-dimethyl-3-(2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-yl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2',2'-dimethyl-3-(2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-yl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]?
The IUPAC name of 2',2'-dimethyl-3-(2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-yl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] (CID 136744344) is 2',2'-dimethyl-3-(2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-yl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane].
What is the SMILES notation for 2',2'-dimethyl-3-(2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-yl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]?
The canonical SMILES for 2',2'-dimethyl-3-(2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-yl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] is CC1(C)C2CCC(C2)C12CC(C1=Nc3ccccc3NC(c3ccccc3)C1)=NO2.
What is the InChIKey of 2',2'-dimethyl-3-(2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-yl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]?
The InChIKey is HTCCNCUIKSEEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O/c1-25(2)18-12-13-19(14-18)26(25)16-24(29-30-26)23-15-22(17-8-4-3-5-9-17)27-20-10-6-7-11-21(20)28-23/h3-11,18-19,22,27H,12-16H2,1-2H3.
What are the key properties of 2',2'-dimethyl-3-(2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-yl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]?
2',2'-dimethyl-3-(2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-yl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] has a molecular weight of 399.54 g/mol, XLogP of 6.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2',2'-dimethyl-3-(2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-yl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 136744344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).