tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate;1,1,1-trifluoropropane

C30H35F6N3O5 — CID 144593144

About tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate;1,1,1-trifluoropropane

tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate;1,1,1-trifluoropropane (PubChem CID 144593144) has the molecular formula C30H35F6N3O5 and a molecular weight of 631.61 g/mol. Its IUPAC name is tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate;1,1,1-trifluoropropane.

Molecular Properties

• Compound Name: tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate;1,1,1-trifluoropropane
• PubChem CID: 144593144
• Molecular Formula: C30H35F6N3O5
• Molecular Weight: 631.61 g/mol
• Exact Mass: 631.25
• IUPAC Name: tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate;1,1,1-trifluoropropane
• SMILES: CCC(F)(F)F.COc1ccc2c(c1)C(c1ccccc1)=NC(NC(=O)C(CCC(F)(F)F)CC(=O)OC(C)(C)C)C(=O)N2
• InChI: InChI=1S/C27H30F3N3O5.C3H5F3/c1-26(2,3)38-21(34)14-17(12-13-27(28,29)30)24(35)33-23-25(36)31-20-11-10-18(37-4)15-19(20)22(32-23)16-8-6-5-7-9-16;1-2-3(4,5)6/h5-11,15,17,23H,12-14H2,1-4H3,(H,31,36)(H,33,35);2H2,1H3
• InChIKey: JGHAETXMONSBFE-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.61
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate;1,1,1-trifluoropropane?

The IUPAC name of tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate;1,1,1-trifluoropropane (CID 144593144) is tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate;1,1,1-trifluoropropane.

What is the SMILES notation for tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate;1,1,1-trifluoropropane?

The canonical SMILES for tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate;1,1,1-trifluoropropane is CCC(F)(F)F.COc1ccc2c(c1)C(c1ccccc1)=NC(NC(=O)C(CCC(F)(F)F)CC(=O)OC(C)(C)C)C(=O)N2.

What is the InChIKey of tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate;1,1,1-trifluoropropane?

The InChIKey is JGHAETXMONSBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O5.C3H5F3/c1-26(2,3)38-21(34)14-17(12-13-27(28,29)30)24(35)33-23-25(36)31-20-11-10-18(37-4)15-19(20)22(32-23)16-8-6-5-7-9-16;1-2-3(4,5)6/h5-11,15,17,23H,12-14H2,1-4H3,(H,31,36)(H,33,35);2H2,1H3.

What are the key properties of tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate;1,1,1-trifluoropropane?

tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate;1,1,1-trifluoropropane has a molecular weight of 631.61 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6,6,6-trifluoro-3-[(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoate;1,1,1-trifluoropropane is sourced from PubChem (CID 144593144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).