1-chloro-7-[[(2S)-2-[3-[2-chloro-5-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-fluorophenoxy]cyclopentyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one

C37H38Cl4F2N4O4 — CID 144704652

About 1-chloro-7-[[(2S)-2-[3-[2-chloro-5-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-fluorophenoxy]cyclopentyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one

1-chloro-7-[[(2S)-2-[3-[2-chloro-5-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-fluorophenoxy]cyclopentyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one (PubChem CID 144704652) has the molecular formula C37H38Cl4F2N4O4 and a molecular weight of 782.54 g/mol. Its IUPAC name is 1-chloro-7-[[(2S)-2-[3-[2-chloro-5-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-fluorophenoxy]cyclopentyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one.

Molecular Properties

• Compound Name: 1-chloro-7-[[(2S)-2-[3-[2-chloro-5-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-fluorophenoxy]cyclopentyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one
• PubChem CID: 144704652
• Molecular Formula: C37H38Cl4F2N4O4
• Molecular Weight: 782.54 g/mol
• Exact Mass: 780.16
• IUPAC Name: 1-chloro-7-[[(2S)-2-[3-[2-chloro-5-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-fluorophenoxy]cyclopentyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one
• SMILES: O=c1c(-c2cc(OC3CCC([C@H]4CC4CC4CCn5c(Cl)c(-c6cc(O)c(Cl)cc6F)c(=O)n5CC4)C3)c(Cl)cc2F)c(Cl)n2n1CCCCC2
• InChI: InChI=1S/C37H38Cl4F2N4O4/c38-26-17-28(42)24(15-30(26)48)32-35(41)45-10-6-19(7-11-47(45)37(32)50)12-21-14-23(21)20-4-5-22(13-20)51-31-16-25(29(43)18-27(31)39)33-34(40)44-8-2-1-3-9-46(44)36(33)49/h15-23,48H,1-14H2/t19?,20?,21?,22?,23-/m1/s1
• InChIKey: SKVOXLHUQBWWNJ-PMNLSXDQSA-N
• XLogP: 9.41
• TPSA: 83.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.54
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-[[(2S)-2-[3-[2-chloro-5-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-fluorophenoxy]cyclopentyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one?

The IUPAC name of 1-chloro-7-[[(2S)-2-[3-[2-chloro-5-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-fluorophenoxy]cyclopentyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one (CID 144704652) is 1-chloro-7-[[(2S)-2-[3-[2-chloro-5-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-fluorophenoxy]cyclopentyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one.

What is the SMILES notation for 1-chloro-7-[[(2S)-2-[3-[2-chloro-5-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-fluorophenoxy]cyclopentyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one?

The canonical SMILES for 1-chloro-7-[[(2S)-2-[3-[2-chloro-5-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-fluorophenoxy]cyclopentyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one is O=c1c(-c2cc(OC3CCC([C@H]4CC4CC4CCn5c(Cl)c(-c6cc(O)c(Cl)cc6F)c(=O)n5CC4)C3)c(Cl)cc2F)c(Cl)n2n1CCCCC2.

What is the InChIKey of 1-chloro-7-[[(2S)-2-[3-[2-chloro-5-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-fluorophenoxy]cyclopentyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one?

The InChIKey is SKVOXLHUQBWWNJ-PMNLSXDQSA-N. The full InChI is InChI=1S/C37H38Cl4F2N4O4/c38-26-17-28(42)24(15-30(26)48)32-35(41)45-10-6-19(7-11-47(45)37(32)50)12-21-14-23(21)20-4-5-22(13-20)51-31-16-25(29(43)18-27(31)39)33-34(40)44-8-2-1-3-9-46(44)36(33)49/h15-23,48H,1-14H2/t19?,20?,21?,22?,23-/m1/s1.

What are the key properties of 1-chloro-7-[[(2S)-2-[3-[2-chloro-5-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-fluorophenoxy]cyclopentyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one?

1-chloro-7-[[(2S)-2-[3-[2-chloro-5-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-fluorophenoxy]cyclopentyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one has a molecular weight of 782.54 g/mol, XLogP of 9.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-7-[[(2S)-2-[3-[2-chloro-5-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-fluorophenoxy]cyclopentyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one is sourced from PubChem (CID 144704652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).