tert-butyl N-[4-(9-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C28H36ClN3O5 — CID 166010077

About tert-butyl N-[4-(9-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-(9-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 166010077) has the molecular formula C28H36ClN3O5 and a molecular weight of 530.07 g/mol. Its IUPAC name is tert-butyl N-[4-(9-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(9-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 166010077
• Molecular Formula: C28H36ClN3O5
• Molecular Weight: 530.07 g/mol
• Exact Mass: 529.23
• IUPAC Name: tert-butyl N-[4-(9-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CN1C(=O)c2ccc(Cl)cc2N(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2ccccc21
• InChI: InChI=1S/C28H36ClN3O5/c1-27(2,3)36-25(34)32(26(35)37-28(4,5)6)17-11-10-16-31-22-13-9-8-12-21(22)30(7)24(33)20-15-14-19(29)18-23(20)31/h8-9,12-15,18H,10-11,16-17H2,1-7H3
• InChIKey: LAJMCEMIWLLHCB-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.07
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(9-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[4-(9-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 166010077) is tert-butyl N-[4-(9-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-(9-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[4-(9-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CN1C(=O)c2ccc(Cl)cc2N(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2ccccc21.

What is the InChIKey of tert-butyl N-[4-(9-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is LAJMCEMIWLLHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O5/c1-27(2,3)36-25(34)32(26(35)37-28(4,5)6)17-11-10-16-31-22-13-9-8-12-21(22)30(7)24(33)20-15-14-19(29)18-23(20)31/h8-9,12-15,18H,10-11,16-17H2,1-7H3.

What are the key properties of tert-butyl N-[4-(9-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[4-(9-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 530.07 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(9-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 166010077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).