4-[3-[[(6S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynylnaphthalen-2-ol

C36H34FN7O4 — CID 175628407

About 4-[3-[[(6S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynylnaphthalen-2-ol

4-[3-[[(6S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 175628407) has the molecular formula C36H34FN7O4 and a molecular weight of 647.71 g/mol. Its IUPAC name is 4-[3-[[(6S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[3-[[(6S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 175628407
• Molecular Formula: C36H34FN7O4
• Molecular Weight: 647.71 g/mol
• Exact Mass: 647.27
• IUPAC Name: 4-[3-[[(6S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@H]6CCC7COCCN76)nc5c3F)N([C@H](C)c3cccnc3N)CCO4)c12
• InChI: InChI=1S/C36H34FN7O4/c1-3-21-6-4-7-22-16-25(45)17-27(28(21)22)31-30(37)32-29-34(42-36(41-32)48-19-24-10-9-23-18-46-14-12-44(23)24)43(13-15-47-35(29)40-31)20(2)26-8-5-11-39-33(26)38/h1,4-8,11,16-17,20,23-24,45H,9-10,12-15,18-19H2,2H3,(H2,38,39)/t20-,23?,24+/m1/s1
• InChIKey: RDOLTVNBMWRTOP-MCGLMZNDSA-N
• XLogP: 4.85
• TPSA: 131.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.71
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(6S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[3-[[(6S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynylnaphthalen-2-ol (CID 175628407) is 4-[3-[[(6S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[3-[[(6S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[3-[[(6S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@H]6CCC7COCCN76)nc5c3F)N([C@H](C)c3cccnc3N)CCO4)c12.

What is the InChIKey of 4-[3-[[(6S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is RDOLTVNBMWRTOP-MCGLMZNDSA-N. The full InChI is InChI=1S/C36H34FN7O4/c1-3-21-6-4-7-22-16-25(45)17-27(28(21)22)31-30(37)32-29-34(42-36(41-32)48-19-24-10-9-23-18-46-14-12-44(23)24)43(13-15-47-35(29)40-31)20(2)26-8-5-11-39-33(26)38/h1,4-8,11,16-17,20,23-24,45H,9-10,12-15,18-19H2,2H3,(H2,38,39)/t20-,23?,24+/m1/s1.

What are the key properties of 4-[3-[[(6S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynylnaphthalen-2-ol?

4-[3-[[(6S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 647.71 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[(6S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 175628407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).