dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepin-7-yl]azepine-2,3-dicarboxylate

C24H29N3O6 — CID 168649990

IUPACdimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepin-7-yl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CN(C(=O)OC(C)(C)C)CCN3)C=CC=C1
InChIInChI=1S/C24H29N3O6/c1-24(2,3)33-23(30)26-13-11-25-19-10-9-17(14-16(19)15-26)27-12-7-6-8-18(21(28)31-4)20(27)22(29)32-5/h6-10,12,14,25H,11,13,15H2,1-5H3
InChIKeyCDGUDQVSMBGPEF-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.34
Rot. Bonds3

About dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepin-7-yl]azepine-2,3-dicarboxylate

dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepin-7-yl]azepine-2,3-dicarboxylate (PubChem CID 168649990) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepin-7-yl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepin-7-yl]azepine-2,3-dicarboxylate
PubChem CID168649990
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Namedimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepin-7-yl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CN(C(=O)OC(C)(C)C)CCN3)C=CC=C1
InChIInChI=1S/C24H29N3O6/c1-24(2,3)33-23(30)26-13-11-25-19-10-9-17(14-16(19)15-26)27-12-7-6-8-18(21(28)31-4)20(27)22(29)32-5/h6-10,12,14,25H,11,13,15H2,1-5H3
InChIKeyCDGUDQVSMBGPEF-UHFFFAOYSA-N
XLogP3.34
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepin-7-yl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepin-7-yl]azepine-2,3-dicarboxylate (CID 168649990) is dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepin-7-yl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepin-7-yl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepin-7-yl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CN(C(=O)OC(C)(C)C)CCN3)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepin-7-yl]azepine-2,3-dicarboxylate?
The InChIKey is CDGUDQVSMBGPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-24(2,3)33-23(30)26-13-11-25-19-10-9-17(14-16(19)15-26)27-12-7-6-8-18(21(28)31-4)20(27)22(29)32-5/h6-10,12,14,25H,11,13,15H2,1-5H3.
What are the key properties of dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepin-7-yl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepin-7-yl]azepine-2,3-dicarboxylate has a molecular weight of 455.51 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepin-7-yl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).