9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione

C34H38F2N6O5 — CID 169126317

IUPAC9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESCCc1c(F)ccc2cc(O)cc(C3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCCC6(C5)NC(=O)NC6=O)c4CO3)c12
InChIInChI=1S/C34H38F2N6O5/c1-2-22-25(36)6-5-19-11-21(43)12-23(28(19)22)27-13-26-24(16-46-27)29(41-9-4-8-34(17-41)30(44)39-31(45)40-34)38-32(37-26)47-18-33-7-3-10-42(33)15-20(35)14-33/h5-6,11-12,20,27,43H,2-4,7-10,13-18H2,1H3,(H2,39,40,44,45)/t20-,27?,33+,34?/m1/s1
InChIKeyCWUJMAXNFOUVEX-MHKYQAIBSA-N
MW648.71 g/mol
LogP3.98
Rot. Bonds6

About 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione

9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (PubChem CID 169126317) has the molecular formula C34H38F2N6O5 and a molecular weight of 648.71 g/mol. Its IUPAC name is 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
PubChem CID169126317
Molecular FormulaC34H38F2N6O5
Molecular Weight648.71 g/mol
Exact Mass648.29
IUPAC Name9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESCCc1c(F)ccc2cc(O)cc(C3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCCC6(C5)NC(=O)NC6=O)c4CO3)c12
InChIInChI=1S/C34H38F2N6O5/c1-2-22-25(36)6-5-19-11-21(43)12-23(28(19)22)27-13-26-24(16-46-27)29(41-9-4-8-34(17-41)30(44)39-31(45)40-34)38-32(37-26)47-18-33-7-3-10-42(33)15-20(35)14-33/h5-6,11-12,20,27,43H,2-4,7-10,13-18H2,1H3,(H2,39,40,44,45)/t20-,27?,33+,34?/m1/s1
InChIKeyCWUJMAXNFOUVEX-MHKYQAIBSA-N
XLogP3.98
TPSA129.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.71
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (CID 169126317) is 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is CCc1c(F)ccc2cc(O)cc(C3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCCC6(C5)NC(=O)NC6=O)c4CO3)c12.
What is the InChIKey of 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is CWUJMAXNFOUVEX-MHKYQAIBSA-N. The full InChI is InChI=1S/C34H38F2N6O5/c1-2-22-25(36)6-5-19-11-21(43)12-23(28(19)22)27-13-26-24(16-46-27)29(41-9-4-8-34(17-41)30(44)39-31(45)40-34)38-32(37-26)47-18-33-7-3-10-42(33)15-20(35)14-33/h5-6,11-12,20,27,43H,2-4,7-10,13-18H2,1H3,(H2,39,40,44,45)/t20-,27?,33+,34?/m1/s1.
What are the key properties of 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 648.71 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 169126317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).