5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-prop-1-en-2-ylsulfanylethyl)pyrimidine-2,4-dione

C32H35ClFN5O4S — CID 147185508

About 5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-prop-1-en-2-ylsulfanylethyl)pyrimidine-2,4-dione

5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-prop-1-en-2-ylsulfanylethyl)pyrimidine-2,4-dione (PubChem CID 147185508) has the molecular formula C32H35ClFN5O4S and a molecular weight of 640.18 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-prop-1-en-2-ylsulfanylethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-prop-1-en-2-ylsulfanylethyl)pyrimidine-2,4-dione
• PubChem CID: 147185508
• Molecular Formula: C32H35ClFN5O4S
• Molecular Weight: 640.18 g/mol
• Exact Mass: 639.21
• IUPAC Name: 5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-prop-1-en-2-ylsulfanylethyl)pyrimidine-2,4-dione
• SMILES: C=C(C)SCCn1c(=O)c(-c2cccc(F)c2Cl)cn(CC(=O)N2CCC(N3CCc4cc(C)ccc4NC3=O)CC2)c1=O
• InChI: InChI=1S/C32H35ClFN5O4S/c1-20(2)44-16-15-39-30(41)25(24-5-4-6-26(34)29(24)33)18-37(32(39)43)19-28(40)36-12-10-23(11-13-36)38-14-9-22-17-21(3)7-8-27(22)35-31(38)42/h4-8,17-18,23H,1,9-16,19H2,2-3H3,(H,35,42)
• InChIKey: CAJZKESSCKHIGF-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 96.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.18
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-prop-1-en-2-ylsulfanylethyl)pyrimidine-2,4-dione?

The IUPAC name of 5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-prop-1-en-2-ylsulfanylethyl)pyrimidine-2,4-dione (CID 147185508) is 5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-prop-1-en-2-ylsulfanylethyl)pyrimidine-2,4-dione.

What is the SMILES notation for 5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-prop-1-en-2-ylsulfanylethyl)pyrimidine-2,4-dione?

The canonical SMILES for 5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-prop-1-en-2-ylsulfanylethyl)pyrimidine-2,4-dione is C=C(C)SCCn1c(=O)c(-c2cccc(F)c2Cl)cn(CC(=O)N2CCC(N3CCc4cc(C)ccc4NC3=O)CC2)c1=O.

What is the InChIKey of 5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-prop-1-en-2-ylsulfanylethyl)pyrimidine-2,4-dione?

The InChIKey is CAJZKESSCKHIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFN5O4S/c1-20(2)44-16-15-39-30(41)25(24-5-4-6-26(34)29(24)33)18-37(32(39)43)19-28(40)36-12-10-23(11-13-36)38-14-9-22-17-21(3)7-8-27(22)35-31(38)42/h4-8,17-18,23H,1,9-16,19H2,2-3H3,(H,35,42).

What are the key properties of 5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-prop-1-en-2-ylsulfanylethyl)pyrimidine-2,4-dione?

5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-prop-1-en-2-ylsulfanylethyl)pyrimidine-2,4-dione has a molecular weight of 640.18 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-prop-1-en-2-ylsulfanylethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 147185508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).