4-(2-benzylsulfanylethyl)-7-bromo-N-cyclohexyl-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide

C28H35BrN2O3S — CID 69486377

IUPAC4-(2-benzylsulfanylethyl)-7-bromo-N-cyclohexyl-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide
SMILESCC(C)C1Oc2ccc(Br)cc2C(C(=O)NC2CCCCC2)N(CCSCc2ccccc2)C1=O
InChIInChI=1S/C28H35BrN2O3S/c1-19(2)26-28(33)31(15-16-35-18-20-9-5-3-6-10-20)25(23-17-21(29)13-14-24(23)34-26)27(32)30-22-11-7-4-8-12-22/h3,5-6,9-10,13-14,17,19,22,25-26H,4,7-8,11-12,15-16,18H2,1-2H3,(H,30,32)
InChIKeyOVLGNLHKMOOPDT-UHFFFAOYSA-N
MW559.57 g/mol
LogP6.12
Rot. Bonds8

About 4-(2-benzylsulfanylethyl)-7-bromo-N-cyclohexyl-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide

4-(2-benzylsulfanylethyl)-7-bromo-N-cyclohexyl-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide (PubChem CID 69486377) has the molecular formula C28H35BrN2O3S and a molecular weight of 559.57 g/mol. Its IUPAC name is 4-(2-benzylsulfanylethyl)-7-bromo-N-cyclohexyl-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound Name4-(2-benzylsulfanylethyl)-7-bromo-N-cyclohexyl-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide
PubChem CID69486377
Molecular FormulaC28H35BrN2O3S
Molecular Weight559.57 g/mol
Exact Mass558.16
IUPAC Name4-(2-benzylsulfanylethyl)-7-bromo-N-cyclohexyl-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide
SMILESCC(C)C1Oc2ccc(Br)cc2C(C(=O)NC2CCCCC2)N(CCSCc2ccccc2)C1=O
InChIInChI=1S/C28H35BrN2O3S/c1-19(2)26-28(33)31(15-16-35-18-20-9-5-3-6-10-20)25(23-17-21(29)13-14-24(23)34-26)27(32)30-22-11-7-4-8-12-22/h3,5-6,9-10,13-14,17,19,22,25-26H,4,7-8,11-12,15-16,18H2,1-2H3,(H,30,32)
InChIKeyOVLGNLHKMOOPDT-UHFFFAOYSA-N
XLogP6.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.57
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylsulfanylethyl)-7-bromo-N-cyclohexyl-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of 4-(2-benzylsulfanylethyl)-7-bromo-N-cyclohexyl-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide (CID 69486377) is 4-(2-benzylsulfanylethyl)-7-bromo-N-cyclohexyl-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for 4-(2-benzylsulfanylethyl)-7-bromo-N-cyclohexyl-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for 4-(2-benzylsulfanylethyl)-7-bromo-N-cyclohexyl-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide is CC(C)C1Oc2ccc(Br)cc2C(C(=O)NC2CCCCC2)N(CCSCc2ccccc2)C1=O.
What is the InChIKey of 4-(2-benzylsulfanylethyl)-7-bromo-N-cyclohexyl-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide?
The InChIKey is OVLGNLHKMOOPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrN2O3S/c1-19(2)26-28(33)31(15-16-35-18-20-9-5-3-6-10-20)25(23-17-21(29)13-14-24(23)34-26)27(32)30-22-11-7-4-8-12-22/h3,5-6,9-10,13-14,17,19,22,25-26H,4,7-8,11-12,15-16,18H2,1-2H3,(H,30,32).
What are the key properties of 4-(2-benzylsulfanylethyl)-7-bromo-N-cyclohexyl-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide?
4-(2-benzylsulfanylethyl)-7-bromo-N-cyclohexyl-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 559.57 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylsulfanylethyl)-7-bromo-N-cyclohexyl-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 69486377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).