6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one

C16H14ClFN6O2 — CID 167087308

About 6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one

6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one (PubChem CID 167087308) has the molecular formula C16H14ClFN6O2 and a molecular weight of 376.78 g/mol. Its IUPAC name is 6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one.

Molecular Properties

• Compound Name: 6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one
• PubChem CID: 167087308
• Molecular Formula: C16H14ClFN6O2
• Molecular Weight: 376.78 g/mol
• Exact Mass: 376.09
• IUPAC Name: 6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one
• SMILES: CNc1cc2nc3c(cnn13)C(=O)NCCOc1cc(c(F)cc1Cl)N2
• InChI: InChI=1S/C16H14ClFN6O2/c1-19-14-6-13-22-11-5-12(9(17)4-10(11)18)26-3-2-20-16(25)8-7-21-24(14)15(8)23-13/h4-7,19H,2-3H2,1H3,(H,20,25)(H,22,23)
• InChIKey: ZUEVFLVWOQWNBT-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 92.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.78
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one?

The IUPAC name of 6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one (CID 167087308) is 6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one.

What is the SMILES notation for 6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one?

The canonical SMILES for 6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one is CNc1cc2nc3c(cnn13)C(=O)NCCOc1cc(c(F)cc1Cl)N2.

What is the InChIKey of 6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one?

The InChIKey is ZUEVFLVWOQWNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN6O2/c1-19-14-6-13-22-11-5-12(9(17)4-10(11)18)26-3-2-20-16(25)8-7-21-24(14)15(8)23-13/h4-7,19H,2-3H2,1H3,(H,20,25)(H,22,23).

What are the key properties of 6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one?

6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one has a molecular weight of 376.78 g/mol, XLogP of 2.43, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one is sourced from PubChem (CID 167087308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).