3-[(1R)-1-[7-(3-aminonaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine

C34H34F2N8O2 — CID 171756706

IUPAC3-[(1R)-1-[7-(3-aminonaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
SMILESC[C@H](c1cccnc1N)N1CCOc2nc(-c3cc(N)cc4ccccc34)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc1c23
InChIInChI=1S/C34H34F2N8O2/c1-19(23-8-4-10-39-30(23)38)44-12-13-45-32-26-29(27(36)28(40-32)25-15-22(37)14-20-6-2-3-7-24(20)25)41-33(42-31(26)44)46-18-34-9-5-11-43(34)17-21(35)16-34/h2-4,6-8,10,14-15,19,21H,5,9,11-13,16-18,37H2,1H3,(H2,38,39)/t19-,21-,34+/m1/s1
InChIKeyNIXPIBYPECTJRB-UDKGILMDSA-N
MW624.70 g/mol
LogP5.46
Rot. Bonds6

About 3-[(1R)-1-[7-(3-aminonaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine

3-[(1R)-1-[7-(3-aminonaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine (PubChem CID 171756706) has the molecular formula C34H34F2N8O2 and a molecular weight of 624.70 g/mol. Its IUPAC name is 3-[(1R)-1-[7-(3-aminonaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-[7-(3-aminonaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
PubChem CID171756706
Molecular FormulaC34H34F2N8O2
Molecular Weight624.70 g/mol
Exact Mass624.28
IUPAC Name3-[(1R)-1-[7-(3-aminonaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
SMILESC[C@H](c1cccnc1N)N1CCOc2nc(-c3cc(N)cc4ccccc34)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc1c23
InChIInChI=1S/C34H34F2N8O2/c1-19(23-8-4-10-39-30(23)38)44-12-13-45-32-26-29(27(36)28(40-32)25-15-22(37)14-20-6-2-3-7-24(20)25)41-33(42-31(26)44)46-18-34-9-5-11-43(34)17-21(35)16-34/h2-4,6-8,10,14-15,19,21H,5,9,11-13,16-18,37H2,1H3,(H2,38,39)/t19-,21-,34+/m1/s1
InChIKeyNIXPIBYPECTJRB-UDKGILMDSA-N
XLogP5.46
TPSA128.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[(1R)-1-[7-(3-aminonaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[7-(3-aminonaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?
The IUPAC name of 3-[(1R)-1-[7-(3-aminonaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine (CID 171756706) is 3-[(1R)-1-[7-(3-aminonaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine.
What is the SMILES notation for 3-[(1R)-1-[7-(3-aminonaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?
The canonical SMILES for 3-[(1R)-1-[7-(3-aminonaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine is C[C@H](c1cccnc1N)N1CCOc2nc(-c3cc(N)cc4ccccc34)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc1c23.
What is the InChIKey of 3-[(1R)-1-[7-(3-aminonaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?
The InChIKey is NIXPIBYPECTJRB-UDKGILMDSA-N. The full InChI is InChI=1S/C34H34F2N8O2/c1-19(23-8-4-10-39-30(23)38)44-12-13-45-32-26-29(27(36)28(40-32)25-15-22(37)14-20-6-2-3-7-24(20)25)41-33(42-31(26)44)46-18-34-9-5-11-43(34)17-21(35)16-34/h2-4,6-8,10,14-15,19,21H,5,9,11-13,16-18,37H2,1H3,(H2,38,39)/t19-,21-,34+/m1/s1.
What are the key properties of 3-[(1R)-1-[7-(3-aminonaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?
3-[(1R)-1-[7-(3-aminonaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine has a molecular weight of 624.70 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[7-(3-aminonaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine is sourced from PubChem (CID 171756706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).