5-isoquinolin-5-yl-N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide

C27H25N3O3S — CID 134253926

IUPAC5-isoquinolin-5-yl-N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
SMILESCS(=O)c1ccc(CNC(=O)c2ccc3c(c2)OCCCN3c2cccc3cnccc23)cc1
InChIInChI=1S/C27H25N3O3S/c1-34(32)22-9-6-19(7-10-22)17-29-27(31)20-8-11-25-26(16-20)33-15-3-14-30(25)24-5-2-4-21-18-28-13-12-23(21)24/h2,4-13,16,18H,3,14-15,17H2,1H3,(H,29,31)
InChIKeySXELLUQMTABDRJ-UHFFFAOYSA-N
MW471.58 g/mol
LogP4.82
Rot. Bonds5

About 5-isoquinolin-5-yl-N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide

5-isoquinolin-5-yl-N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide (PubChem CID 134253926) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is 5-isoquinolin-5-yl-N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name5-isoquinolin-5-yl-N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
PubChem CID134253926
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Name5-isoquinolin-5-yl-N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
SMILESCS(=O)c1ccc(CNC(=O)c2ccc3c(c2)OCCCN3c2cccc3cnccc23)cc1
InChIInChI=1S/C27H25N3O3S/c1-34(32)22-9-6-19(7-10-22)17-29-27(31)20-8-11-25-26(16-20)33-15-3-14-30(25)24-5-2-4-21-18-28-13-12-23(21)24/h2,4-13,16,18H,3,14-15,17H2,1H3,(H,29,31)
InChIKeySXELLUQMTABDRJ-UHFFFAOYSA-N
XLogP4.82
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methylnaphthalen-1-yl)-N-[(4-methylsulfinylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253925
N-[(4-methylsulfinylphenyl)methyl]-5-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
CID 134254024
4-(4-tert-butylphenyl)-N-[(4-methylsulfinylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254009
N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
CID 134254054
5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
CID 142286455
N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 27259757
4-[(S)-methylsulfinyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35616770
4-[(R)-methylsulfinyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35616767
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254100
1-isoquinolin-5-yl-5-methyl-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]triazole-4-carboxamide
CID 166221784
N-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253915
N-[(4-methylsulfanylphenyl)methyl]-5-(3-phenyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
CID 142286542

Frequently Asked Questions

What is the IUPAC name of 5-isoquinolin-5-yl-N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide?
The IUPAC name of 5-isoquinolin-5-yl-N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide (CID 134253926) is 5-isoquinolin-5-yl-N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide.
What is the SMILES notation for 5-isoquinolin-5-yl-N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide?
The canonical SMILES for 5-isoquinolin-5-yl-N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide is CS(=O)c1ccc(CNC(=O)c2ccc3c(c2)OCCCN3c2cccc3cnccc23)cc1.
What is the InChIKey of 5-isoquinolin-5-yl-N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide?
The InChIKey is SXELLUQMTABDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-34(32)22-9-6-19(7-10-22)17-29-27(31)20-8-11-25-26(16-20)33-15-3-14-30(25)24-5-2-4-21-18-28-13-12-23(21)24/h2,4-13,16,18H,3,14-15,17H2,1H3,(H,29,31).
What are the key properties of 5-isoquinolin-5-yl-N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide?
5-isoquinolin-5-yl-N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isoquinolin-5-yl-N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide is sourced from PubChem (CID 134253926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).