(5R,6S)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

C28H31FN2O — CID 129096610

IUPAC(5R,6S)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(NC2CN(CCCF)C2)cc1
InChIInChI=1S/C28H31FN2O/c29-15-4-16-31-18-24(19-31)30-23-10-7-21(8-11-23)28-26(20-5-2-1-3-6-20)13-9-22-17-25(32)12-14-27(22)28/h1-3,5-8,10-12,14,17,24,26,28,30,32H,4,9,13,15-16,18-19H2/t26-,28+/m1/s1
InChIKeyHGBVONXGNAFKQD-IAPPQJPRSA-N
MW430.57 g/mol
LogP5.71
Rot. Bonds7

About (5R,6S)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

(5R,6S)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 129096610) has the molecular formula C28H31FN2O and a molecular weight of 430.57 g/mol. Its IUPAC name is (5R,6S)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(5R,6S)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID129096610
Molecular FormulaC28H31FN2O
Molecular Weight430.57 g/mol
Exact Mass430.24
IUPAC Name(5R,6S)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(NC2CN(CCCF)C2)cc1
InChIInChI=1S/C28H31FN2O/c29-15-4-16-31-18-24(19-31)30-23-10-7-21(8-11-23)28-26(20-5-2-1-3-6-20)13-9-22-17-25(32)12-14-27(22)28/h1-3,5-8,10-12,14,17,24,26,28,30,32H,4,9,13,15-16,18-19H2/t26-,28+/m1/s1
InChIKeyHGBVONXGNAFKQD-IAPPQJPRSA-N
XLogP5.71
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5R,6S)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Mls002667152
CID 240953
1-[(Phenylamino)methyl]naphthalen-2-ol
CID 241245
US10399939, Example 140
CID 129096587
US10399939, Example 138
CID 129096630
(1R,9S,13S)-10-[2-(N-ethylanilino)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 10618791
(1R,9S,13S)-10-(2-anilinoethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 10664642
(1R,9S,13S)-1,13-dimethyl-10-[2-(N-methylanilino)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 10784078
7-((2-(4-(Biphenyl-4-yl)piperazin-1-yl)ethyl)(propyl)amino)-5,6,7,8-tetrahydro naphthalen-2-ol
CID 16038360
6-[(2-(4-Phenylpiperazin-1-yl)ethyl)(propyl)amino]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 24754913
4-[[(2S)-1-[2-[(4-fluorophenyl)methylamino]ethyl]-4-(4-methylphenyl)piperazin-2-yl]methyl]phenol
CID 45489112
(1R,9R,13R)-10-[2-(2,4-dimethylanilino)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 156012355
(1R,9R,13R)-10-[2-(N-benzylanilino)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 156014606

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of (5R,6S)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol (CID 129096610) is (5R,6S)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (5R,6S)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for (5R,6S)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol is Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(NC2CN(CCCF)C2)cc1.
What is the InChIKey of (5R,6S)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is HGBVONXGNAFKQD-IAPPQJPRSA-N. The full InChI is InChI=1S/C28H31FN2O/c29-15-4-16-31-18-24(19-31)30-23-10-7-21(8-11-23)28-26(20-5-2-1-3-6-20)13-9-22-17-25(32)12-14-27(22)28/h1-3,5-8,10-12,14,17,24,26,28,30,32H,4,9,13,15-16,18-19H2/t26-,28+/m1/s1.
What are the key properties of (5R,6S)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?
(5R,6S)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 430.57 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 129096610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).