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

C27H29N3O3 — CID 136744346

IUPAC3-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
SMILESCC1(C)C2CCC(C2)C12CC(C1=Nc3ccccc3NC(c3ccc4c(c3)OCO4)C1)=NO2
InChIInChI=1S/C27H29N3O3/c1-26(2)17-8-9-18(12-17)27(26)14-23(30-33-27)22-13-21(28-19-5-3-4-6-20(19)29-22)16-7-10-24-25(11-16)32-15-31-24/h3-7,10-11,17-18,21,28H,8-9,12-15H2,1-2H3
InChIKeyPPTJTAMQDLWLBC-UHFFFAOYSA-N
MW443.55 g/mol
LogP6.02
Rot. Bonds2

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

3-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] (PubChem CID 136744346) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane].

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
PubChem CID136744346
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
SMILESCC1(C)C2CCC(C2)C12CC(C1=Nc3ccccc3NC(c3ccc4c(c3)OCO4)C1)=NO2
InChIInChI=1S/C27H29N3O3/c1-26(2)17-8-9-18(12-17)27(26)14-23(30-33-27)22-13-21(28-19-5-3-4-6-20(19)29-22)16-7-10-24-25(11-16)32-15-31-24/h3-7,10-11,17-18,21,28H,8-9,12-15H2,1-2H3
InChIKeyPPTJTAMQDLWLBC-UHFFFAOYSA-N
XLogP6.02
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-2',2'-dimethylspiro[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 3-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] (CID 136744346) is 3-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane].
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] is CC1(C)C2CCC(C2)C12CC(C1=Nc3ccccc3NC(c3ccc4c(c3)OCO4)C1)=NO2.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]?
The InChIKey is PPTJTAMQDLWLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-26(2)17-8-9-18(12-17)27(26)14-23(30-33-27)22-13-21(28-19-5-3-4-6-20(19)29-22)16-7-10-24-25(11-16)32-15-31-24/h3-7,10-11,17-18,21,28H,8-9,12-15H2,1-2H3.
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]?
3-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] has a molecular weight of 443.55 g/mol, XLogP of 6.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 136744346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).