7-methyl-2-thiophen-3-yl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C24H27NO4S — CID 45179297

IUPAC7-methyl-2-thiophen-3-yl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc(CN2Cc3cc(C)ccc3OC(c3ccsc3)C2)c(OC)c1OC
InChIInChI=1S/C24H27NO4S/c1-16-5-7-20-19(11-16)13-25(14-22(29-20)18-9-10-30-15-18)12-17-6-8-21(26-2)24(28-4)23(17)27-3/h5-11,15,22H,12-14H2,1-4H3
InChIKeyKRBQUNSLLXYXTI-UHFFFAOYSA-N
MW425.55 g/mol
LogP5.22
Rot. Bonds6

About 7-methyl-2-thiophen-3-yl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

7-methyl-2-thiophen-3-yl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 45179297) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is 7-methyl-2-thiophen-3-yl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-methyl-2-thiophen-3-yl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID45179297
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name7-methyl-2-thiophen-3-yl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc(CN2Cc3cc(C)ccc3OC(c3ccsc3)C2)c(OC)c1OC
InChIInChI=1S/C24H27NO4S/c1-16-5-7-20-19(11-16)13-25(14-22(29-20)18-9-10-30-15-18)12-17-6-8-21(26-2)24(28-4)23(17)27-3/h5-11,15,22H,12-14H2,1-4H3
InChIKeyKRBQUNSLLXYXTI-UHFFFAOYSA-N
XLogP5.22
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-thiophen-3-yl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-methyl-2-thiophen-3-yl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 45179297) is 7-methyl-2-thiophen-3-yl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-methyl-2-thiophen-3-yl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-methyl-2-thiophen-3-yl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is COc1ccc(CN2Cc3cc(C)ccc3OC(c3ccsc3)C2)c(OC)c1OC.
What is the InChIKey of 7-methyl-2-thiophen-3-yl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is KRBQUNSLLXYXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-16-5-7-20-19(11-16)13-25(14-22(29-20)18-9-10-30-15-18)12-17-6-8-21(26-2)24(28-4)23(17)27-3/h5-11,15,22H,12-14H2,1-4H3.
What are the key properties of 7-methyl-2-thiophen-3-yl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-methyl-2-thiophen-3-yl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 425.55 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-thiophen-3-yl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 45179297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).