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

C27H31N3O — CID 136744340

About 2',2'-dimethyl-3-[2-(4-methylphenyl)-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-(4-methylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] (PubChem CID 136744340) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is 2',2'-dimethyl-3-[2-(4-methylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane].

Molecular Properties

• Compound Name: 2',2'-dimethyl-3-[2-(4-methylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
• PubChem CID: 136744340
• Molecular Formula: C27H31N3O
• Molecular Weight: 413.57 g/mol
• Exact Mass: 413.25
• IUPAC Name: 2',2'-dimethyl-3-[2-(4-methylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
• SMILES: Cc1ccc(C2CC(C3=NOC4(C3)C3CCC(C3)C4(C)C)=Nc3ccccc3N2)cc1
• InChI: InChI=1S/C27H31N3O/c1-17-8-10-18(11-9-17)23-15-24(29-22-7-5-4-6-21(22)28-23)25-16-27(31-30-25)20-13-12-19(14-20)26(27,2)3/h4-11,19-20,23,28H,12-16H2,1-3H3
• InChIKey: CSLIFMMMPXVLKP-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 45.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.57
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2',2'-dimethyl-3-[2-(4-methylphenyl)-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-(4-methylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] (CID 136744340) is 2',2'-dimethyl-3-[2-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] is Cc1ccc(C2CC(C3=NOC4(C3)C3CCC(C3)C4(C)C)=Nc3ccccc3N2)cc1.

What is the InChIKey of 2',2'-dimethyl-3-[2-(4-methylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]?

The InChIKey is CSLIFMMMPXVLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c1-17-8-10-18(11-9-17)23-15-24(29-22-7-5-4-6-21(22)28-23)25-16-27(31-30-25)20-13-12-19(14-20)26(27,2)3/h4-11,19-20,23,28H,12-16H2,1-3H3.

What are the key properties of 2',2'-dimethyl-3-[2-(4-methylphenyl)-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-(4-methylphenyl)-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 413.57 g/mol, XLogP of 6.60, 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-(4-methylphenyl)-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 136744340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).