2-[4-tert-butyl-5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl N-methylcarbamate

C35H42ClFN6O7 — CID 175842668

About 2-[4-tert-butyl-5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl N-methylcarbamate

2-[4-tert-butyl-5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl N-methylcarbamate (PubChem CID 175842668) has the molecular formula C35H42ClFN6O7 and a molecular weight of 713.21 g/mol. Its IUPAC name is 2-[4-tert-butyl-5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl N-methylcarbamate.

Molecular Properties

• Compound Name: 2-[4-tert-butyl-5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl N-methylcarbamate
• PubChem CID: 175842668
• Molecular Formula: C35H42ClFN6O7
• Molecular Weight: 713.21 g/mol
• Exact Mass: 712.28
• IUPAC Name: 2-[4-tert-butyl-5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl N-methylcarbamate
• SMILES: CNC(=O)OCCn1c(=O)c(-c2cccc(F)c2Cl)c(C(C)(C)C)n(CC(=O)N2CCC(N3CCc4cc(OC)ccc4NC3=O)CC2)c1=O
• InChI: InChI=1S/C35H42ClFN6O7/c1-35(2,3)30-28(24-7-6-8-25(37)29(24)36)31(45)42(17-18-50-33(47)38-4)34(48)43(30)20-27(44)40-14-12-22(13-15-40)41-16-11-21-19-23(49-5)9-10-26(21)39-32(41)46/h6-10,19,22H,11-18,20H2,1-5H3,(H,38,47)(H,39,46)
• InChIKey: UMOIAXKWCOTFQZ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 144.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.21
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl N-methylcarbamate?

The IUPAC name of 2-[4-tert-butyl-5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl N-methylcarbamate (CID 175842668) is 2-[4-tert-butyl-5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl N-methylcarbamate.

What is the SMILES notation for 2-[4-tert-butyl-5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl N-methylcarbamate?

The canonical SMILES for 2-[4-tert-butyl-5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl N-methylcarbamate is CNC(=O)OCCn1c(=O)c(-c2cccc(F)c2Cl)c(C(C)(C)C)n(CC(=O)N2CCC(N3CCc4cc(OC)ccc4NC3=O)CC2)c1=O.

What is the InChIKey of 2-[4-tert-butyl-5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl N-methylcarbamate?

The InChIKey is UMOIAXKWCOTFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClFN6O7/c1-35(2,3)30-28(24-7-6-8-25(37)29(24)36)31(45)42(17-18-50-33(47)38-4)34(48)43(30)20-27(44)40-14-12-22(13-15-40)41-16-11-21-19-23(49-5)9-10-26(21)39-32(41)46/h6-10,19,22H,11-18,20H2,1-5H3,(H,38,47)(H,39,46).

What are the key properties of 2-[4-tert-butyl-5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl N-methylcarbamate?

2-[4-tert-butyl-5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl N-methylcarbamate has a molecular weight of 713.21 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-tert-butyl-5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl N-methylcarbamate is sourced from PubChem (CID 175842668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).