1,1-bis[4-[4,6-bis(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea

C48H49F4N13O5 — CID 91345077

About 1,1-bis[4-[4,6-bis(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea

1,1-bis[4-[4,6-bis(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea (PubChem CID 91345077) has the molecular formula C48H49F4N13O5 and a molecular weight of 964.00 g/mol. Its IUPAC name is 1,1-bis[4-[4,6-bis(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea.

Molecular Properties

• Compound Name: 1,1-bis[4-[4,6-bis(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea
• PubChem CID: 91345077
• Molecular Formula: C48H49F4N13O5
• Molecular Weight: 964.00 g/mol
• Exact Mass: 963.39
• IUPAC Name: 1,1-bis[4-[4,6-bis(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea
• SMILES: O=C(Nc1cccnc1)N(c1ccc(-c2nc(N3C4COCC3C(F)C4)nc(N3C4COCC3C(F)C4)n2)cc1)c1ccc(-c2nc(N3C4COCC3C(F)C4)nc(N3C4COCC3C(F)C4)n2)cc1
• InChI: InChI=1S/C48H49F4N13O5/c49-34-12-30-17-67-21-38(34)62(30)44-55-42(56-45(59-44)63-31-13-35(50)39(63)22-68-18-31)25-3-7-28(8-4-25)61(48(66)54-27-2-1-11-53-16-27)29-9-5-26(6-10-29)43-57-46(64-32-14-36(51)40(64)23-69-19-32)60-47(58-43)65-33-15-37(52)41(65)24-70-20-33/h1-11,16,30-41H,12-15,17-24H2,(H,54,66)
• InChIKey: PSDNHOMHEVKEEH-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 172.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.00
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[4-[4,6-bis(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea?

The IUPAC name of 1,1-bis[4-[4,6-bis(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea (CID 91345077) is 1,1-bis[4-[4,6-bis(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea.

What is the SMILES notation for 1,1-bis[4-[4,6-bis(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea?

The canonical SMILES for 1,1-bis[4-[4,6-bis(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea is O=C(Nc1cccnc1)N(c1ccc(-c2nc(N3C4COCC3C(F)C4)nc(N3C4COCC3C(F)C4)n2)cc1)c1ccc(-c2nc(N3C4COCC3C(F)C4)nc(N3C4COCC3C(F)C4)n2)cc1.

What is the InChIKey of 1,1-bis[4-[4,6-bis(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea?

The InChIKey is PSDNHOMHEVKEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49F4N13O5/c49-34-12-30-17-67-21-38(34)62(30)44-55-42(56-45(59-44)63-31-13-35(50)39(63)22-68-18-31)25-3-7-28(8-4-25)61(48(66)54-27-2-1-11-53-16-27)29-9-5-26(6-10-29)43-57-46(64-32-14-36(51)40(64)23-69-19-32)60-47(58-43)65-33-15-37(52)41(65)24-70-20-33/h1-11,16,30-41H,12-15,17-24H2,(H,54,66).

What are the key properties of 1,1-bis[4-[4,6-bis(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea?

1,1-bis[4-[4,6-bis(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea has a molecular weight of 964.00 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-bis[4-[4,6-bis(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 91345077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).