4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine

C27H30N4O3 — CID 58669760

IUPAC4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(N4CCOc5ccccc5C4)c3c2C)c(OC)c1
InChIInChI=1S/C27H30N4O3/c1-6-33-21-11-12-22(24(15-21)32-5)31-18(3)25-17(2)28-29-27(26(25)19(31)4)30-13-14-34-23-10-8-7-9-20(23)16-30/h7-12,15H,6,13-14,16H2,1-5H3
InChIKeyPDQIKZJQOWWVOH-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.15
Rot. Bonds5

About 4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine

4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 58669760) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID58669760
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(N4CCOc5ccccc5C4)c3c2C)c(OC)c1
InChIInChI=1S/C27H30N4O3/c1-6-33-21-11-12-22(24(15-21)32-5)31-18(3)25-17(2)28-29-27(26(25)19(31)4)30-13-14-34-23-10-8-7-9-20(23)16-30/h7-12,15H,6,13-14,16H2,1-5H3
InChIKeyPDQIKZJQOWWVOH-UHFFFAOYSA-N
XLogP5.15
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 58669760) is 4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine is CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCOc5ccccc5C4)c3c2C)c(OC)c1.
What is the InChIKey of 4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is PDQIKZJQOWWVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-6-33-21-11-12-22(24(15-21)32-5)31-18(3)25-17(2)28-29-27(26(25)19(31)4)30-13-14-34-23-10-8-7-9-20(23)16-30/h7-12,15H,6,13-14,16H2,1-5H3.
What are the key properties of 4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 458.56 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 58669760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).