(15R)-31-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-3,7,9,11,16,21-hexazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(28),2,4,6(31),7,9,25(29),26-octaen-17-one

C34H41F2N7O2 — CID 172637815

IUPAC(15R)-31-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-3,7,9,11,16,21-hexazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(28),2,4,6(31),7,9,25(29),26-octaen-17-one
SMILESC[C@@]12CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc13)-c1cccc3c1N(CCCC(=O)N2)CCC3
InChIInChI=1S/C34H41F2N7O2/c1-33-11-5-15-42(20-33)31-25-18-37-28(24-9-2-7-22-8-3-13-41(30(22)24)14-4-10-26(44)40-33)27(36)29(25)38-32(39-31)45-21-34-12-6-16-43(34)19-23(35)17-34/h2,7,9,18,23H,3-6,8,10-17,19-21H2,1H3,(H,40,44)/t23-,33-,34+/m1/s1
InChIKeyYORKEHKIVABNNY-SKUKJQFRSA-N
MW617.75 g/mol
LogP4.81
Rot. Bonds3

About (15R)-31-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-3,7,9,11,16,21-hexazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(28),2,4,6(31),7,9,25(29),26-octaen-17-one

(15R)-31-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-3,7,9,11,16,21-hexazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(28),2,4,6(31),7,9,25(29),26-octaen-17-one (PubChem CID 172637815) has the molecular formula C34H41F2N7O2 and a molecular weight of 617.75 g/mol. Its IUPAC name is (15R)-31-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-3,7,9,11,16,21-hexazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(28),2,4,6(31),7,9,25(29),26-octaen-17-one.

Molecular Properties

Compound Name(15R)-31-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-3,7,9,11,16,21-hexazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(28),2,4,6(31),7,9,25(29),26-octaen-17-one
PubChem CID172637815
Molecular FormulaC34H41F2N7O2
Molecular Weight617.75 g/mol
Exact Mass617.33
IUPAC Name(15R)-31-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-3,7,9,11,16,21-hexazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(28),2,4,6(31),7,9,25(29),26-octaen-17-one
SMILESC[C@@]12CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc13)-c1cccc3c1N(CCCC(=O)N2)CCC3
InChIInChI=1S/C34H41F2N7O2/c1-33-11-5-15-42(20-33)31-25-18-37-28(24-9-2-7-22-8-3-13-41(30(22)24)14-4-10-26(44)40-33)27(36)29(25)38-32(39-31)45-21-34-12-6-16-43(34)19-23(35)17-34/h2,7,9,18,23H,3-6,8,10-17,19-21H2,1H3,(H,40,44)/t23-,33-,34+/m1/s1
InChIKeyYORKEHKIVABNNY-SKUKJQFRSA-N
XLogP4.81
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.75
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (15R)-31-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-3,7,9,11,16,21-hexazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(28),2,4,6(31),7,9,25(29),26-octaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R)-31-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-3,7,9,11,16,21-hexazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(28),2,4,6(31),7,9,25(29),26-octaen-17-one?
The IUPAC name of (15R)-31-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-3,7,9,11,16,21-hexazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(28),2,4,6(31),7,9,25(29),26-octaen-17-one (CID 172637815) is (15R)-31-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-3,7,9,11,16,21-hexazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(28),2,4,6(31),7,9,25(29),26-octaen-17-one.
What is the SMILES notation for (15R)-31-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-3,7,9,11,16,21-hexazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(28),2,4,6(31),7,9,25(29),26-octaen-17-one?
The canonical SMILES for (15R)-31-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-3,7,9,11,16,21-hexazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(28),2,4,6(31),7,9,25(29),26-octaen-17-one is C[C@@]12CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc13)-c1cccc3c1N(CCCC(=O)N2)CCC3.
What is the InChIKey of (15R)-31-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-3,7,9,11,16,21-hexazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(28),2,4,6(31),7,9,25(29),26-octaen-17-one?
The InChIKey is YORKEHKIVABNNY-SKUKJQFRSA-N. The full InChI is InChI=1S/C34H41F2N7O2/c1-33-11-5-15-42(20-33)31-25-18-37-28(24-9-2-7-22-8-3-13-41(30(22)24)14-4-10-26(44)40-33)27(36)29(25)38-32(39-31)45-21-34-12-6-16-43(34)19-23(35)17-34/h2,7,9,18,23H,3-6,8,10-17,19-21H2,1H3,(H,40,44)/t23-,33-,34+/m1/s1.
What are the key properties of (15R)-31-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-3,7,9,11,16,21-hexazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(28),2,4,6(31),7,9,25(29),26-octaen-17-one?
(15R)-31-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-3,7,9,11,16,21-hexazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(28),2,4,6(31),7,9,25(29),26-octaen-17-one has a molecular weight of 617.75 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-31-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-3,7,9,11,16,21-hexazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(28),2,4,6(31),7,9,25(29),26-octaen-17-one is sourced from PubChem (CID 172637815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).