benzyl N-(5-cyclohex-2-en-1-yl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-(2,5-difluorophenyl)carbamate

C29H26F2N2O3S — CID 68918851

IUPACbenzyl N-(5-cyclohex-2-en-1-yl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-(2,5-difluorophenyl)carbamate
SMILESO=C1C(N(C(=O)OCc2ccccc2)c2cc(F)ccc2F)CSc2ccccc2N1C1C=CCCC1
InChIInChI=1S/C29H26F2N2O3S/c30-21-15-16-23(31)25(17-21)33(29(35)36-18-20-9-3-1-4-10-20)26-19-37-27-14-8-7-13-24(27)32(28(26)34)22-11-5-2-6-12-22/h1,3-5,7-11,13-17,22,26H,2,6,12,18-19H2
InChIKeyRTLFOIFWUDVPNS-UHFFFAOYSA-N
MW520.60 g/mol
LogP6.72
Rot. Bonds5

About benzyl N-(5-cyclohex-2-en-1-yl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-(2,5-difluorophenyl)carbamate

benzyl N-(5-cyclohex-2-en-1-yl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-(2,5-difluorophenyl)carbamate (PubChem CID 68918851) has the molecular formula C29H26F2N2O3S and a molecular weight of 520.60 g/mol. Its IUPAC name is benzyl N-(5-cyclohex-2-en-1-yl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-(2,5-difluorophenyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(5-cyclohex-2-en-1-yl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-(2,5-difluorophenyl)carbamate
PubChem CID68918851
Molecular FormulaC29H26F2N2O3S
Molecular Weight520.60 g/mol
Exact Mass520.16
IUPAC Namebenzyl N-(5-cyclohex-2-en-1-yl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-(2,5-difluorophenyl)carbamate
SMILESO=C1C(N(C(=O)OCc2ccccc2)c2cc(F)ccc2F)CSc2ccccc2N1C1C=CCCC1
InChIInChI=1S/C29H26F2N2O3S/c30-21-15-16-23(31)25(17-21)33(29(35)36-18-20-9-3-1-4-10-20)26-19-37-27-14-8-7-13-24(27)32(28(26)34)22-11-5-2-6-12-22/h1,3-5,7-11,13-17,22,26H,2,6,12,18-19H2
InChIKeyRTLFOIFWUDVPNS-UHFFFAOYSA-N
XLogP6.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(5-cyclohex-2-en-1-yl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-(2,5-difluorophenyl)carbamate?
The IUPAC name of benzyl N-(5-cyclohex-2-en-1-yl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-(2,5-difluorophenyl)carbamate (CID 68918851) is benzyl N-(5-cyclohex-2-en-1-yl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-(2,5-difluorophenyl)carbamate.
What is the SMILES notation for benzyl N-(5-cyclohex-2-en-1-yl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-(2,5-difluorophenyl)carbamate?
The canonical SMILES for benzyl N-(5-cyclohex-2-en-1-yl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-(2,5-difluorophenyl)carbamate is O=C1C(N(C(=O)OCc2ccccc2)c2cc(F)ccc2F)CSc2ccccc2N1C1C=CCCC1.
What is the InChIKey of benzyl N-(5-cyclohex-2-en-1-yl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-(2,5-difluorophenyl)carbamate?
The InChIKey is RTLFOIFWUDVPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N2O3S/c30-21-15-16-23(31)25(17-21)33(29(35)36-18-20-9-3-1-4-10-20)26-19-37-27-14-8-7-13-24(27)32(28(26)34)22-11-5-2-6-12-22/h1,3-5,7-11,13-17,22,26H,2,6,12,18-19H2.
What are the key properties of benzyl N-(5-cyclohex-2-en-1-yl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-(2,5-difluorophenyl)carbamate?
benzyl N-(5-cyclohex-2-en-1-yl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-(2,5-difluorophenyl)carbamate has a molecular weight of 520.60 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(5-cyclohex-2-en-1-yl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-(2,5-difluorophenyl)carbamate is sourced from PubChem (CID 68918851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).