4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C44H50F5N5O6 — CID 172634365

About 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 172634365) has the molecular formula C44H50F5N5O6 and a molecular weight of 839.90 g/mol. Its IUPAC name is 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 172634365
• Molecular Formula: C44H50F5N5O6
• Molecular Weight: 839.90 g/mol
• Exact Mass: 839.37
• IUPAC Name: 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ccc(C(F)(F)F)c(C3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCOCC(C)(O)C5)c4CO3)c2F)cc1
• InChI: InChI=1S/C44H50F5N5O6/c1-42(55)25-52(17-18-58-26-42)40-33-24-59-37(19-35(33)50-41(51-40)60-27-43-15-4-16-54(43)23-30(45)20-43)38-34(44(47,48)49)13-14-36(39(38)46)53(21-28-5-9-31(56-2)10-6-28)22-29-7-11-32(57-3)12-8-29/h5-14,30,37,55H,4,15-27H2,1-3H3/t30-,37?,42?,43+/m1/s1
• InChIKey: ZLIOQADVMZFNRE-CSJRWBLLSA-N
• XLogP: 7.22
• TPSA: 101.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.90
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 172634365) is 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

What is the SMILES notation for 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is COc1ccc(CN(Cc2ccc(OC)cc2)c2ccc(C(F)(F)F)c(C3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCOCC(C)(O)C5)c4CO3)c2F)cc1.

What is the InChIKey of 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The InChIKey is ZLIOQADVMZFNRE-CSJRWBLLSA-N. The full InChI is InChI=1S/C44H50F5N5O6/c1-42(55)25-52(17-18-58-26-42)40-33-24-59-37(19-35(33)50-41(51-40)60-27-43-15-4-16-54(43)23-30(45)20-43)38-34(44(47,48)49)13-14-36(39(38)46)53(21-28-5-9-31(56-2)10-6-28)22-29-7-11-32(57-3)12-8-29/h5-14,30,37,55H,4,15-27H2,1-3H3/t30-,37?,42?,43+/m1/s1.

What are the key properties of 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 839.90 g/mol, XLogP of 7.22, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 172634365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).