[(1R,3S)-1-amino-3-[6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol

C25H32FNO2 — CID 175059938

IUPAC[(1R,3S)-1-amino-3-[6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
SMILESCOc1cc(F)cc(CCC2CCc3cc([C@H]4CC[C@](N)(CO)C4)ccc3C2)c1
InChIInChI=1S/C25H32FNO2/c1-29-24-12-18(11-23(26)14-24)3-2-17-4-5-20-13-21(7-6-19(20)10-17)22-8-9-25(27,15-22)16-28/h6-7,11-14,17,22,28H,2-5,8-10,15-16,27H2,1H3/t17?,22-,25+/m0/s1
InChIKeyVPCDOFKGVZCLRY-GNFRPPHOSA-N
MW397.53 g/mol
LogP4.53
Rot. Bonds6

About [(1R,3S)-1-amino-3-[6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol

[(1R,3S)-1-amino-3-[6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol (PubChem CID 175059938) has the molecular formula C25H32FNO2 and a molecular weight of 397.53 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
PubChem CID175059938
Molecular FormulaC25H32FNO2
Molecular Weight397.53 g/mol
Exact Mass397.24
IUPAC Name[(1R,3S)-1-amino-3-[6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
SMILESCOc1cc(F)cc(CCC2CCc3cc([C@H]4CC[C@](N)(CO)C4)ccc3C2)c1
InChIInChI=1S/C25H32FNO2/c1-29-24-12-18(11-23(26)14-24)3-2-17-4-5-20-13-21(7-6-19(20)10-17)22-8-9-25(27,15-22)16-28/h6-7,11-14,17,22,28H,2-5,8-10,15-16,27H2,1H3/t17?,22-,25+/m0/s1
InChIKeyVPCDOFKGVZCLRY-GNFRPPHOSA-N
XLogP4.53
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-[6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-1-amino-3-[6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol (CID 175059938) is [(1R,3S)-1-amino-3-[6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-1-amino-3-[6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-1-amino-3-[6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol is COc1cc(F)cc(CCC2CCc3cc([C@H]4CC[C@](N)(CO)C4)ccc3C2)c1.
What is the InChIKey of [(1R,3S)-1-amino-3-[6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The InChIKey is VPCDOFKGVZCLRY-GNFRPPHOSA-N. The full InChI is InChI=1S/C25H32FNO2/c1-29-24-12-18(11-23(26)14-24)3-2-17-4-5-20-13-21(7-6-19(20)10-17)22-8-9-25(27,15-22)16-28/h6-7,11-14,17,22,28H,2-5,8-10,15-16,27H2,1H3/t17?,22-,25+/m0/s1.
What are the key properties of [(1R,3S)-1-amino-3-[6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
[(1R,3S)-1-amino-3-[6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol has a molecular weight of 397.53 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol is sourced from PubChem (CID 175059938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).