4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C37H37F2N7O3 — CID 171619493

About 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 171619493) has the molecular formula C37H37F2N7O3 and a molecular weight of 665.75 g/mol. Its IUPAC name is 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• PubChem CID: 171619493
• Molecular Formula: C37H37F2N7O3
• Molecular Weight: 665.75 g/mol
• Exact Mass: 665.29
• IUPAC Name: 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• SMILES: C=C1CN2CCCC2(COc2nc3c4c(nc(-c5cc(O)cc6ccc(F)c(CC)c56)c(F)c4n2)OCCN3[C@H](C)c2cccnc2N)C1
• InChI: InChI=1S/C37H37F2N7O3/c1-4-24-27(38)9-8-22-15-23(47)16-26(28(22)24)31-30(39)32-29-34(44-36(43-32)49-19-37-10-6-12-45(37)18-20(2)17-37)46(13-14-48-35(29)42-31)21(3)25-7-5-11-41-33(25)40/h5,7-9,11,15-16,21,47H,2,4,6,10,12-14,17-19H2,1,3H3,(H2,40,41)/t21-,37?/m1/s1
• InChIKey: QXMBUXYCWJGCNW-XFAQZLOPSA-N
• XLogP: 6.50
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.75
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 171619493) is 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is C=C1CN2CCCC2(COc2nc3c4c(nc(-c5cc(O)cc6ccc(F)c(CC)c56)c(F)c4n2)OCCN3[C@H](C)c2cccnc2N)C1.

What is the InChIKey of 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The InChIKey is QXMBUXYCWJGCNW-XFAQZLOPSA-N. The full InChI is InChI=1S/C37H37F2N7O3/c1-4-24-27(38)9-8-22-15-23(47)16-26(28(22)24)31-30(39)32-29-34(44-36(43-32)49-19-37-10-6-12-45(37)18-20(2)17-37)46(13-14-48-35(29)42-31)21(3)25-7-5-11-41-33(25)40/h5,7-9,11,15-16,21,47H,2,4,6,10,12-14,17-19H2,1,3H3,(H2,40,41)/t21-,37?/m1/s1.

What are the key properties of 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 665.75 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171619493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).