7-[(3aS,4S,6R,6aR)-6-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C30H39FN6O3 — CID 130418649

IUPAC7-[(3aS,4S,6R,6aR)-6-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CN1CCCC13CCN(CCc1ccc(F)cc1)CC3)O[C@H]2c1ccc2c(N)ncnn12
InChIInChI=1S/C30H39FN6O3/c1-29(2)39-26-24(38-25(27(26)40-29)22-8-9-23-28(32)33-19-34-37(22)23)18-36-14-3-11-30(36)12-16-35(17-13-30)15-10-20-4-6-21(31)7-5-20/h4-9,19,24-27H,3,10-18H2,1-2H3,(H2,32,33,34)/t24-,25+,26-,27+/m1/s1
InChIKeyDKSBUVVWVHBBTM-RAVGUYNFSA-N
MW550.68 g/mol
LogP3.58
Rot. Bonds6

About 7-[(3aS,4S,6R,6aR)-6-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

7-[(3aS,4S,6R,6aR)-6-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 130418649) has the molecular formula C30H39FN6O3 and a molecular weight of 550.68 g/mol. Its IUPAC name is 7-[(3aS,4S,6R,6aR)-6-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[(3aS,4S,6R,6aR)-6-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID130418649
Molecular FormulaC30H39FN6O3
Molecular Weight550.68 g/mol
Exact Mass550.31
IUPAC Name7-[(3aS,4S,6R,6aR)-6-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CN1CCCC13CCN(CCc1ccc(F)cc1)CC3)O[C@H]2c1ccc2c(N)ncnn12
InChIInChI=1S/C30H39FN6O3/c1-29(2)39-26-24(38-25(27(26)40-29)22-8-9-23-28(32)33-19-34-37(22)23)18-36-14-3-11-30(36)12-16-35(17-13-30)15-10-20-4-6-21(31)7-5-20/h4-9,19,24-27H,3,10-18H2,1-2H3,(H2,32,33,34)/t24-,25+,26-,27+/m1/s1
InChIKeyDKSBUVVWVHBBTM-RAVGUYNFSA-N
XLogP3.58
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[(3aS,4S,6R,6aR)-6-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4S,6R,6aR)-6-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-[(3aS,4S,6R,6aR)-6-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 130418649) is 7-[(3aS,4S,6R,6aR)-6-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-[(3aS,4S,6R,6aR)-6-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-[(3aS,4S,6R,6aR)-6-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CN1CCCC13CCN(CCc1ccc(F)cc1)CC3)O[C@H]2c1ccc2c(N)ncnn12.
What is the InChIKey of 7-[(3aS,4S,6R,6aR)-6-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is DKSBUVVWVHBBTM-RAVGUYNFSA-N. The full InChI is InChI=1S/C30H39FN6O3/c1-29(2)39-26-24(38-25(27(26)40-29)22-8-9-23-28(32)33-19-34-37(22)23)18-36-14-3-11-30(36)12-16-35(17-13-30)15-10-20-4-6-21(31)7-5-20/h4-9,19,24-27H,3,10-18H2,1-2H3,(H2,32,33,34)/t24-,25+,26-,27+/m1/s1.
What are the key properties of 7-[(3aS,4S,6R,6aR)-6-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-[(3aS,4S,6R,6aR)-6-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 550.68 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4S,6R,6aR)-6-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 130418649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).