(1R,2R)-7-chloro-2-(dibenzylamino)-8-fluoro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol

C31H29ClFNO2 — CID 162756753

IUPAC(1R,2R)-7-chloro-2-(dibenzylamino)-8-fluoro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
SMILESO[C@@H]1c2c(cc(OCc3ccccc3)c(Cl)c2F)CC[C@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H29ClFNO2/c32-29-27(36-21-24-14-8-3-9-15-24)18-25-16-17-26(31(35)28(25)30(29)33)34(19-22-10-4-1-5-11-22)20-23-12-6-2-7-13-23/h1-15,18,26,31,35H,16-17,19-21H2/t26-,31+/m1/s1
InChIKeyNTMQMVIBEXHNOP-NEEKEDPPSA-N
MW502.03 g/mol
LogP7.11
Rot. Bonds8

About (1R,2R)-7-chloro-2-(dibenzylamino)-8-fluoro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol

(1R,2R)-7-chloro-2-(dibenzylamino)-8-fluoro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol (PubChem CID 162756753) has the molecular formula C31H29ClFNO2 and a molecular weight of 502.03 g/mol. Its IUPAC name is (1R,2R)-7-chloro-2-(dibenzylamino)-8-fluoro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Name(1R,2R)-7-chloro-2-(dibenzylamino)-8-fluoro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
PubChem CID162756753
Molecular FormulaC31H29ClFNO2
Molecular Weight502.03 g/mol
Exact Mass501.19
IUPAC Name(1R,2R)-7-chloro-2-(dibenzylamino)-8-fluoro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
SMILESO[C@@H]1c2c(cc(OCc3ccccc3)c(Cl)c2F)CC[C@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H29ClFNO2/c32-29-27(36-21-24-14-8-3-9-15-24)18-25-16-17-26(31(35)28(25)30(29)33)34(19-22-10-4-1-5-11-22)20-23-12-6-2-7-13-23/h1-15,18,26,31,35H,16-17,19-21H2/t26-,31+/m1/s1
InChIKeyNTMQMVIBEXHNOP-NEEKEDPPSA-N
XLogP7.11
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.03
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2R)-7-chloro-2-(dibenzylamino)-8-fluoro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol with MolForge

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Related Compounds

tert-butyl 2-[[(7R,8R)-7-(dibenzylamino)-1-fluoro-8-hydroxy-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate
CID 162756723
1-(4-phenylmethoxy-3-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-5-ol
CID 156555940
(3-chloro-4-fluoro-5-phenylmethoxyphenyl)methanol
CID 164895501
8-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
CID 102424590
(2R)-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromene
CID 142956928
6-phenylmethoxy-2,3-dihydro-1H-inden-5-ol
CID 13059019
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
CID 11040205
1-hydroxy-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19841196
1-chloro-4-fluoro-2-phenylmethoxybenzene
CID 91656120
2-chloro-4-fluoro-1-phenylmethoxybenzene
CID 58086731
benzyl (3R,4R)-3-[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate
CID 129453451
N-(3-methylbut-2-enyl)-N-[(4-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 174510501

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-7-chloro-2-(dibenzylamino)-8-fluoro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol?
The IUPAC name of (1R,2R)-7-chloro-2-(dibenzylamino)-8-fluoro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol (CID 162756753) is (1R,2R)-7-chloro-2-(dibenzylamino)-8-fluoro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol.
What is the SMILES notation for (1R,2R)-7-chloro-2-(dibenzylamino)-8-fluoro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol?
The canonical SMILES for (1R,2R)-7-chloro-2-(dibenzylamino)-8-fluoro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol is O[C@@H]1c2c(cc(OCc3ccccc3)c(Cl)c2F)CC[C@H]1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1R,2R)-7-chloro-2-(dibenzylamino)-8-fluoro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol?
The InChIKey is NTMQMVIBEXHNOP-NEEKEDPPSA-N. The full InChI is InChI=1S/C31H29ClFNO2/c32-29-27(36-21-24-14-8-3-9-15-24)18-25-16-17-26(31(35)28(25)30(29)33)34(19-22-10-4-1-5-11-22)20-23-12-6-2-7-13-23/h1-15,18,26,31,35H,16-17,19-21H2/t26-,31+/m1/s1.
What are the key properties of (1R,2R)-7-chloro-2-(dibenzylamino)-8-fluoro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol?
(1R,2R)-7-chloro-2-(dibenzylamino)-8-fluoro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol has a molecular weight of 502.03 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-7-chloro-2-(dibenzylamino)-8-fluoro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 162756753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).