4-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2,7-diazabicyclo[4.2.0]octa-1(6),4-diene-8,1'-cyclopropane]-3-one

C20H15ClFN5O — CID 153392151

About 4-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2,7-diazabicyclo[4.2.0]octa-1(6),4-diene-8,1'-cyclopropane]-3-one

4-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2,7-diazabicyclo[4.2.0]octa-1(6),4-diene-8,1'-cyclopropane]-3-one (PubChem CID 153392151) has the molecular formula C20H15ClFN5O and a molecular weight of 395.83 g/mol. Its IUPAC name is 4-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2,7-diazabicyclo[4.2.0]octa-1(6),4-diene-8,1'-cyclopropane]-3-one.

Molecular Properties

• Compound Name: 4-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2,7-diazabicyclo[4.2.0]octa-1(6),4-diene-8,1'-cyclopropane]-3-one
• PubChem CID: 153392151
• Molecular Formula: C20H15ClFN5O
• Molecular Weight: 395.83 g/mol
• Exact Mass: 395.09
• IUPAC Name: 4-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2,7-diazabicyclo[4.2.0]octa-1(6),4-diene-8,1'-cyclopropane]-3-one
• SMILES: O=c1[nH]c2c(cc1C1=C(F)CCC(Cl)=C1)N(c1ncnc3[nH]ccc13)C21CC1
• InChI: InChI=1S/C20H15ClFN5O/c21-10-1-2-14(22)12(7-10)13-8-15-16(26-19(13)28)20(4-5-20)27(15)18-11-3-6-23-17(11)24-9-25-18/h3,6-9H,1-2,4-5H2,(H,26,28)(H,23,24,25)
• InChIKey: JNMVIUJOXZXOMN-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.83
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2,7-diazabicyclo[4.2.0]octa-1(6),4-diene-8,1'-cyclopropane]-3-one?

The IUPAC name of 4-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2,7-diazabicyclo[4.2.0]octa-1(6),4-diene-8,1'-cyclopropane]-3-one (CID 153392151) is 4-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2,7-diazabicyclo[4.2.0]octa-1(6),4-diene-8,1'-cyclopropane]-3-one.

What is the SMILES notation for 4-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2,7-diazabicyclo[4.2.0]octa-1(6),4-diene-8,1'-cyclopropane]-3-one?

The canonical SMILES for 4-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2,7-diazabicyclo[4.2.0]octa-1(6),4-diene-8,1'-cyclopropane]-3-one is O=c1[nH]c2c(cc1C1=C(F)CCC(Cl)=C1)N(c1ncnc3[nH]ccc13)C21CC1.

What is the InChIKey of 4-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2,7-diazabicyclo[4.2.0]octa-1(6),4-diene-8,1'-cyclopropane]-3-one?

The InChIKey is JNMVIUJOXZXOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5O/c21-10-1-2-14(22)12(7-10)13-8-15-16(26-19(13)28)20(4-5-20)27(15)18-11-3-6-23-17(11)24-9-25-18/h3,6-9H,1-2,4-5H2,(H,26,28)(H,23,24,25).

What are the key properties of 4-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2,7-diazabicyclo[4.2.0]octa-1(6),4-diene-8,1'-cyclopropane]-3-one?

4-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2,7-diazabicyclo[4.2.0]octa-1(6),4-diene-8,1'-cyclopropane]-3-one has a molecular weight of 395.83 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2,7-diazabicyclo[4.2.0]octa-1(6),4-diene-8,1'-cyclopropane]-3-one is sourced from PubChem (CID 153392151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).