methyl (2R,3S)-1-[2-[2-[bis[(4-methoxyphenyl)methyl]amino]-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxylate

C40H40FN5O6 — CID 126700953

About methyl (2R,3S)-1-[2-[2-[bis[(4-methoxyphenyl)methyl]amino]-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxylate

methyl (2R,3S)-1-[2-[2-[bis[(4-methoxyphenyl)methyl]amino]-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxylate (PubChem CID 126700953) has the molecular formula C40H40FN5O6 and a molecular weight of 705.79 g/mol. Its IUPAC name is methyl (2R,3S)-1-[2-[2-[bis[(4-methoxyphenyl)methyl]amino]-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3S)-1-[2-[2-[bis[(4-methoxyphenyl)methyl]amino]-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxylate
• PubChem CID: 126700953
• Molecular Formula: C40H40FN5O6
• Molecular Weight: 705.79 g/mol
• Exact Mass: 705.30
• IUPAC Name: methyl (2R,3S)-1-[2-[2-[bis[(4-methoxyphenyl)methyl]amino]-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1[C@@H](F)CCN1c1cc2c3c(c1)nc(-c1ccc4oc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)nc4c1)n3CCCCO2
• InChI: InChI=1S/C40H40FN5O6/c1-48-29-11-6-25(7-12-29)23-44(24-26-8-13-30(49-2)14-9-26)40-43-32-20-27(10-15-34(32)52-40)38-42-33-21-28(45-18-16-31(41)36(45)39(47)50-3)22-35-37(33)46(38)17-4-5-19-51-35/h6-15,20-22,31,36H,4-5,16-19,23-24H2,1-3H3/t31-,36-/m0/s1
• InChIKey: YCJKFQCBAKXPQN-NWWLCHBLSA-N
• XLogP: 7.33
• TPSA: 104.32 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.79
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-1-[2-[2-[bis[(4-methoxyphenyl)methyl]amino]-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxylate?

The IUPAC name of methyl (2R,3S)-1-[2-[2-[bis[(4-methoxyphenyl)methyl]amino]-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxylate (CID 126700953) is methyl (2R,3S)-1-[2-[2-[bis[(4-methoxyphenyl)methyl]amino]-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2R,3S)-1-[2-[2-[bis[(4-methoxyphenyl)methyl]amino]-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2R,3S)-1-[2-[2-[bis[(4-methoxyphenyl)methyl]amino]-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxylate is COC(=O)[C@@H]1[C@@H](F)CCN1c1cc2c3c(c1)nc(-c1ccc4oc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)nc4c1)n3CCCCO2.

What is the InChIKey of methyl (2R,3S)-1-[2-[2-[bis[(4-methoxyphenyl)methyl]amino]-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxylate?

The InChIKey is YCJKFQCBAKXPQN-NWWLCHBLSA-N. The full InChI is InChI=1S/C40H40FN5O6/c1-48-29-11-6-25(7-12-29)23-44(24-26-8-13-30(49-2)14-9-26)40-43-32-20-27(10-15-34(32)52-40)38-42-33-21-28(45-18-16-31(41)36(45)39(47)50-3)22-35-37(33)46(38)17-4-5-19-51-35/h6-15,20-22,31,36H,4-5,16-19,23-24H2,1-3H3/t31-,36-/m0/s1.

What are the key properties of methyl (2R,3S)-1-[2-[2-[bis[(4-methoxyphenyl)methyl]amino]-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxylate?

methyl (2R,3S)-1-[2-[2-[bis[(4-methoxyphenyl)methyl]amino]-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxylate has a molecular weight of 705.79 g/mol, XLogP of 7.33, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S)-1-[2-[2-[bis[(4-methoxyphenyl)methyl]amino]-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 126700953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).