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

C37H46FN3O4S — CID 171450685

IUPACtert-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
SMILESCN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)c(-c3ccc(F)cc3)cc2S1(=O)=O
InChIInChI=1S/C37H46FN3O4S/c1-37(2,3)45-36(42)40-21-19-27(20-22-40)31-23-33-35(24-32(31)26-15-17-29(38)18-16-26)46(43,44)39(4)34(28-11-7-5-8-12-28)25-41(33)30-13-9-6-10-14-30/h6,9-10,13-18,23-24,27-28,34H,5,7-8,11-12,19-22,25H2,1-4H3/t34-/m0/s1
InChIKeyRMBGYVMXONTNAS-UMSFTDKQSA-N
MW647.86 g/mol
LogP8.33
Rot. Bonds4

About 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

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 (PubChem CID 171450685) has the molecular formula C37H46FN3O4S and a molecular weight of 647.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171450685
Molecular FormulaC37H46FN3O4S
Molecular Weight647.86 g/mol
Exact Mass647.32
IUPAC Nametert-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
SMILESCN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)c(-c3ccc(F)cc3)cc2S1(=O)=O
InChIInChI=1S/C37H46FN3O4S/c1-37(2,3)45-36(42)40-21-19-27(20-22-40)31-23-33-35(24-32(31)26-15-17-29(38)18-16-26)46(43,44)39(4)34(28-11-7-5-8-12-28)25-41(33)30-13-9-6-10-14-30/h6,9-10,13-18,23-24,27-28,34H,5,7-8,11-12,19-22,25H2,1-4H3/t34-/m0/s1
InChIKeyRMBGYVMXONTNAS-UMSFTDKQSA-N
XLogP8.33
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.86
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(3R)-7-chloro-3-cyclohexyl-8-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 171450753
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxylate
CID 22714417
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 3-(2-phenylphenyl)azetidine-1-carboxylate
CID 153372613
(2S)-2-[[(3R)-3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]-2-thiophen-3-ylacetic acid
CID 177286317
tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate
CID 142946477
tert-butyl 4-[9-(4-fluorophenyl)-5-phenylmethoxy-7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-yl]piperidine-1-carboxylate
CID 166558949
5-[3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylic acid
CID 174207387
ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-phenylpiperazine-1-carboxylate
CID 90752050
tert-butyl 4-[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 59486870
tert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate
CID 58222063

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)c(-c3ccc(F)cc3)cc2S1(=O)=O.
What is the InChIKey of 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?
The InChIKey is RMBGYVMXONTNAS-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H46FN3O4S/c1-37(2,3)45-36(42)40-21-19-27(20-22-40)31-23-33-35(24-32(31)26-15-17-29(38)18-16-26)46(43,44)39(4)34(28-11-7-5-8-12-28)25-41(33)30-13-9-6-10-14-30/h6,9-10,13-18,23-24,27-28,34H,5,7-8,11-12,19-22,25H2,1-4H3/t34-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 647.86 g/mol, XLogP of 8.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171450685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).