(3R)-8-(4-fluorophenyl)-2-methyl-7-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide

C35H45FN2O3S — CID 171450568

IUPAC(3R)-8-(4-fluorophenyl)-2-methyl-7-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCC(C)C[C@@H]1CN(c2ccccc2)c2cc(O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)c(-c3ccc(F)cc3)cc2S(=O)(=O)N1C
InChIInChI=1S/C35H45FN2O3S/c1-23(2)18-29-22-38(28-10-8-7-9-11-28)32-21-34(41-33-19-25(5)12-17-30(33)24(3)4)31(26-13-15-27(36)16-14-26)20-35(32)42(39,40)37(29)6/h7-11,13-16,20-21,23-25,29-30,33H,12,17-19,22H2,1-6H3/t25-,29-,30+,33-/m1/s1
InChIKeyBILOXKTZPOLKEC-RZEPRLFYSA-N
MW592.82 g/mol
LogP8.52
Rot. Bonds7

About (3R)-8-(4-fluorophenyl)-2-methyl-7-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide

(3R)-8-(4-fluorophenyl)-2-methyl-7-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (PubChem CID 171450568) has the molecular formula C35H45FN2O3S and a molecular weight of 592.82 g/mol. Its IUPAC name is (3R)-8-(4-fluorophenyl)-2-methyl-7-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R)-8-(4-fluorophenyl)-2-methyl-7-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
PubChem CID171450568
Molecular FormulaC35H45FN2O3S
Molecular Weight592.82 g/mol
Exact Mass592.31
IUPAC Name(3R)-8-(4-fluorophenyl)-2-methyl-7-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCC(C)C[C@@H]1CN(c2ccccc2)c2cc(O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)c(-c3ccc(F)cc3)cc2S(=O)(=O)N1C
InChIInChI=1S/C35H45FN2O3S/c1-23(2)18-29-22-38(28-10-8-7-9-11-28)32-21-34(41-33-19-25(5)12-17-30(33)24(3)4)31(26-13-15-27(36)16-14-26)20-35(32)42(39,40)37(29)6/h7-11,13-16,20-21,23-25,29-30,33H,12,17-19,22H2,1-6H3/t25-,29-,30+,33-/m1/s1
InChIKeyBILOXKTZPOLKEC-RZEPRLFYSA-N
XLogP8.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.82
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-8-(4-fluorophenyl)-2-methyl-7-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide with MolForge

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Related Compounds

(3R)-3-butyl-7-(2-chlorophenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 171450516
2-chloro-5-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]benzenesulfonic acid
CID 171450602
3-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]benzenesulfonic acid
CID 170963564
5-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1,2-benzoxazol-3-amine
CID 171450650
4-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid
CID 170192329
5-[7-chloro-2-methyl-1,1-dioxo-5-phenyl-3-(propan-2-yloxymethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
CID 174212016
(Z)-3-[[3-[(E)-but-2-enyl]-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
CID 169162228
5-[3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-[1-(propan-2-ylcarbamoyl)piperidin-4-yl]oxy-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
CID 174213282
5-[(3R)-3-cyclohexyl-7-(2-fluorophenoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
CID 170963608
(3R)-8-bromo-3-butyl-7-fluoro-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 170964138
3-[[(3R)-3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-methoxypropanoic acid
CID 166153124
tert-butyl 4-[(3R)-3-cyclohexyl-8-(4-fluorophenyl)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-7-yl]piperidine-1-carboxylate
CID 171450685

Frequently Asked Questions

What is the IUPAC name of (3R)-8-(4-fluorophenyl)-2-methyl-7-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The IUPAC name of (3R)-8-(4-fluorophenyl)-2-methyl-7-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (CID 171450568) is (3R)-8-(4-fluorophenyl)-2-methyl-7-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.
What is the SMILES notation for (3R)-8-(4-fluorophenyl)-2-methyl-7-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The canonical SMILES for (3R)-8-(4-fluorophenyl)-2-methyl-7-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is CC(C)C[C@@H]1CN(c2ccccc2)c2cc(O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)c(-c3ccc(F)cc3)cc2S(=O)(=O)N1C.
What is the InChIKey of (3R)-8-(4-fluorophenyl)-2-methyl-7-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The InChIKey is BILOXKTZPOLKEC-RZEPRLFYSA-N. The full InChI is InChI=1S/C35H45FN2O3S/c1-23(2)18-29-22-38(28-10-8-7-9-11-28)32-21-34(41-33-19-25(5)12-17-30(33)24(3)4)31(26-13-15-27(36)16-14-26)20-35(32)42(39,40)37(29)6/h7-11,13-16,20-21,23-25,29-30,33H,12,17-19,22H2,1-6H3/t25-,29-,30+,33-/m1/s1.
What are the key properties of (3R)-8-(4-fluorophenyl)-2-methyl-7-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
(3R)-8-(4-fluorophenyl)-2-methyl-7-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide has a molecular weight of 592.82 g/mol, XLogP of 8.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-(4-fluorophenyl)-2-methyl-7-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 171450568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).