(1S)-N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine

C25H31FN2O2 — CID 148630676

IUPAC(1S)-N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESFc1ccc([C@]2(CCN[C@H]3CCCc4ccccc43)CCO[C@]3(CCOC3)C2)nc1
InChIInChI=1S/C25H31FN2O2/c26-20-8-9-23(28-16-20)24(11-15-30-25(17-24)12-14-29-18-25)10-13-27-22-7-3-5-19-4-1-2-6-21(19)22/h1-2,4,6,8-9,16,22,27H,3,5,7,10-15,17-18H2/t22-,24+,25+/m0/s1
InChIKeyNIBUEZWQAKFVET-ICDZXHCJSA-N
MW410.53 g/mol
LogP4.49
Rot. Bonds5

About (1S)-N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine

(1S)-N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 148630676) has the molecular formula C25H31FN2O2 and a molecular weight of 410.53 g/mol. Its IUPAC name is (1S)-N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name(1S)-N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID148630676
Molecular FormulaC25H31FN2O2
Molecular Weight410.53 g/mol
Exact Mass410.24
IUPAC Name(1S)-N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESFc1ccc([C@]2(CCN[C@H]3CCCc4ccccc43)CCO[C@]3(CCOC3)C2)nc1
InChIInChI=1S/C25H31FN2O2/c26-20-8-9-23(28-16-20)24(11-15-30-25(17-24)12-14-29-18-25)10-13-27-22-7-3-5-19-4-1-2-6-21(19)22/h1-2,4,6,8-9,16,22,27H,3,5,7,10-15,17-18H2/t22-,24+,25+/m0/s1
InChIKeyNIBUEZWQAKFVET-ICDZXHCJSA-N
XLogP4.49
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of (1S)-N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 148630676) is (1S)-N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for (1S)-N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for (1S)-N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine is Fc1ccc([C@]2(CCN[C@H]3CCCc4ccccc43)CCO[C@]3(CCOC3)C2)nc1.
What is the InChIKey of (1S)-N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is NIBUEZWQAKFVET-ICDZXHCJSA-N. The full InChI is InChI=1S/C25H31FN2O2/c26-20-8-9-23(28-16-20)24(11-15-30-25(17-24)12-14-29-18-25)10-13-27-22-7-3-5-19-4-1-2-6-21(19)22/h1-2,4,6,8-9,16,22,27H,3,5,7,10-15,17-18H2/t22-,24+,25+/m0/s1.
What are the key properties of (1S)-N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
(1S)-N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 410.53 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 148630676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).