(4R,7S,8S,11E)-12-fluoro-15-[[(8S)-2-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,17-dimethyl-10-oxa-2,14,16,18-tetrazatetracyclo[11.3.1.14,7.02,8]octadeca-1(16),11,13(17),14-tetraene

C24H33F2N5O2 — CID 167294472

IUPAC(4R,7S,8S,11E)-12-fluoro-15-[[(8S)-2-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,17-dimethyl-10-oxa-2,14,16,18-tetrazatetracyclo[11.3.1.14,7.02,8]octadeca-1(16),11,13(17),14-tetraene
SMILESC/C1=C(\F)c2nc(OC[C@@]34CCCN3CC(CF)C4)nc(c2C)N2C[C@H]3CC[C@H](N3)[C@H]2CO1
InChIInChI=1S/C24H33F2N5O2/c1-14-21-20(26)15(2)32-12-19-18-5-4-17(27-18)11-31(19)22(14)29-23(28-21)33-13-24-6-3-7-30(24)10-16(8-24)9-25/h16-19,27H,3-13H2,1-2H3/b20-15+/t16?,17-,18+,19-,24+/m1/s1
InChIKeyQGFLKYUPTOQWCW-RJUATYQXSA-N
MW461.56 g/mol
LogP2.99
Rot. Bonds4

About (4R,7S,8S,11E)-12-fluoro-15-[[(8S)-2-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,17-dimethyl-10-oxa-2,14,16,18-tetrazatetracyclo[11.3.1.14,7.02,8]octadeca-1(16),11,13(17),14-tetraene

(4R,7S,8S,11E)-12-fluoro-15-[[(8S)-2-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,17-dimethyl-10-oxa-2,14,16,18-tetrazatetracyclo[11.3.1.14,7.02,8]octadeca-1(16),11,13(17),14-tetraene (PubChem CID 167294472) has the molecular formula C24H33F2N5O2 and a molecular weight of 461.56 g/mol. Its IUPAC name is (4R,7S,8S,11E)-12-fluoro-15-[[(8S)-2-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,17-dimethyl-10-oxa-2,14,16,18-tetrazatetracyclo[11.3.1.14,7.02,8]octadeca-1(16),11,13(17),14-tetraene.

Molecular Properties

Compound Name(4R,7S,8S,11E)-12-fluoro-15-[[(8S)-2-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,17-dimethyl-10-oxa-2,14,16,18-tetrazatetracyclo[11.3.1.14,7.02,8]octadeca-1(16),11,13(17),14-tetraene
PubChem CID167294472
Molecular FormulaC24H33F2N5O2
Molecular Weight461.56 g/mol
Exact Mass461.26
IUPAC Name(4R,7S,8S,11E)-12-fluoro-15-[[(8S)-2-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,17-dimethyl-10-oxa-2,14,16,18-tetrazatetracyclo[11.3.1.14,7.02,8]octadeca-1(16),11,13(17),14-tetraene
SMILESC/C1=C(\F)c2nc(OC[C@@]34CCCN3CC(CF)C4)nc(c2C)N2C[C@H]3CC[C@H](N3)[C@H]2CO1
InChIInChI=1S/C24H33F2N5O2/c1-14-21-20(26)15(2)32-12-19-18-5-4-17(27-18)11-31(19)22(14)29-23(28-21)33-13-24-6-3-7-30(24)10-16(8-24)9-25/h16-19,27H,3-13H2,1-2H3/b20-15+/t16?,17-,18+,19-,24+/m1/s1
InChIKeyQGFLKYUPTOQWCW-RJUATYQXSA-N
XLogP2.99
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R,7S,8S,11E)-12-fluoro-15-[[(8S)-2-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,17-dimethyl-10-oxa-2,14,16,18-tetrazatetracyclo[11.3.1.14,7.02,8]octadeca-1(16),11,13(17),14-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,8S,11E)-12-fluoro-15-[[(8S)-2-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,17-dimethyl-10-oxa-2,14,16,18-tetrazatetracyclo[11.3.1.14,7.02,8]octadeca-1(16),11,13(17),14-tetraene?
The IUPAC name of (4R,7S,8S,11E)-12-fluoro-15-[[(8S)-2-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,17-dimethyl-10-oxa-2,14,16,18-tetrazatetracyclo[11.3.1.14,7.02,8]octadeca-1(16),11,13(17),14-tetraene (CID 167294472) is (4R,7S,8S,11E)-12-fluoro-15-[[(8S)-2-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,17-dimethyl-10-oxa-2,14,16,18-tetrazatetracyclo[11.3.1.14,7.02,8]octadeca-1(16),11,13(17),14-tetraene.
What is the SMILES notation for (4R,7S,8S,11E)-12-fluoro-15-[[(8S)-2-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,17-dimethyl-10-oxa-2,14,16,18-tetrazatetracyclo[11.3.1.14,7.02,8]octadeca-1(16),11,13(17),14-tetraene?
The canonical SMILES for (4R,7S,8S,11E)-12-fluoro-15-[[(8S)-2-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,17-dimethyl-10-oxa-2,14,16,18-tetrazatetracyclo[11.3.1.14,7.02,8]octadeca-1(16),11,13(17),14-tetraene is C/C1=C(\F)c2nc(OC[C@@]34CCCN3CC(CF)C4)nc(c2C)N2C[C@H]3CC[C@H](N3)[C@H]2CO1.
What is the InChIKey of (4R,7S,8S,11E)-12-fluoro-15-[[(8S)-2-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,17-dimethyl-10-oxa-2,14,16,18-tetrazatetracyclo[11.3.1.14,7.02,8]octadeca-1(16),11,13(17),14-tetraene?
The InChIKey is QGFLKYUPTOQWCW-RJUATYQXSA-N. The full InChI is InChI=1S/C24H33F2N5O2/c1-14-21-20(26)15(2)32-12-19-18-5-4-17(27-18)11-31(19)22(14)29-23(28-21)33-13-24-6-3-7-30(24)10-16(8-24)9-25/h16-19,27H,3-13H2,1-2H3/b20-15+/t16?,17-,18+,19-,24+/m1/s1.
What are the key properties of (4R,7S,8S,11E)-12-fluoro-15-[[(8S)-2-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,17-dimethyl-10-oxa-2,14,16,18-tetrazatetracyclo[11.3.1.14,7.02,8]octadeca-1(16),11,13(17),14-tetraene?
(4R,7S,8S,11E)-12-fluoro-15-[[(8S)-2-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,17-dimethyl-10-oxa-2,14,16,18-tetrazatetracyclo[11.3.1.14,7.02,8]octadeca-1(16),11,13(17),14-tetraene has a molecular weight of 461.56 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8S,11E)-12-fluoro-15-[[(8S)-2-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,17-dimethyl-10-oxa-2,14,16,18-tetrazatetracyclo[11.3.1.14,7.02,8]octadeca-1(16),11,13(17),14-tetraene is sourced from PubChem (CID 167294472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).