7-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1,2,3-trimethyl-3,4-dihydro-2H-azepin-5-one

C27H35N3O3 — CID 123266929

IUPAC7-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1,2,3-trimethyl-3,4-dihydro-2H-azepin-5-one
SMILESCOC1=CC=C(C2CC2COc2nc(C)ncc2C2=CC(=O)CC(C)C(C)N2C)C2C(C)C12
InChIInChI=1S/C27H35N3O3/c1-14-9-19(31)11-23(30(5)16(14)3)22-12-28-17(4)29-27(22)33-13-18-10-21(18)20-7-8-24(32-6)26-15(2)25(20)26/h7-8,11-12,14-16,18,21,25-26H,9-10,13H2,1-6H3
InChIKeyANMPGAKARLCQCK-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.42
Rot. Bonds6

About 7-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1,2,3-trimethyl-3,4-dihydro-2H-azepin-5-one

7-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1,2,3-trimethyl-3,4-dihydro-2H-azepin-5-one (PubChem CID 123266929) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 7-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1,2,3-trimethyl-3,4-dihydro-2H-azepin-5-one.

Molecular Properties

Compound Name7-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1,2,3-trimethyl-3,4-dihydro-2H-azepin-5-one
PubChem CID123266929
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name7-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1,2,3-trimethyl-3,4-dihydro-2H-azepin-5-one
SMILESCOC1=CC=C(C2CC2COc2nc(C)ncc2C2=CC(=O)CC(C)C(C)N2C)C2C(C)C12
InChIInChI=1S/C27H35N3O3/c1-14-9-19(31)11-23(30(5)16(14)3)22-12-28-17(4)29-27(22)33-13-18-10-21(18)20-7-8-24(32-6)26-15(2)25(20)26/h7-8,11-12,14-16,18,21,25-26H,9-10,13H2,1-6H3
InChIKeyANMPGAKARLCQCK-UHFFFAOYSA-N
XLogP4.42
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1,2,3-trimethyl-3,4-dihydro-2H-azepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1,2,3-trimethyl-3,4-dihydro-2H-azepin-5-one?
The IUPAC name of 7-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1,2,3-trimethyl-3,4-dihydro-2H-azepin-5-one (CID 123266929) is 7-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1,2,3-trimethyl-3,4-dihydro-2H-azepin-5-one.
What is the SMILES notation for 7-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1,2,3-trimethyl-3,4-dihydro-2H-azepin-5-one?
The canonical SMILES for 7-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1,2,3-trimethyl-3,4-dihydro-2H-azepin-5-one is COC1=CC=C(C2CC2COc2nc(C)ncc2C2=CC(=O)CC(C)C(C)N2C)C2C(C)C12.
What is the InChIKey of 7-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1,2,3-trimethyl-3,4-dihydro-2H-azepin-5-one?
The InChIKey is ANMPGAKARLCQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-14-9-19(31)11-23(30(5)16(14)3)22-12-28-17(4)29-27(22)33-13-18-10-21(18)20-7-8-24(32-6)26-15(2)25(20)26/h7-8,11-12,14-16,18,21,25-26H,9-10,13H2,1-6H3.
What are the key properties of 7-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1,2,3-trimethyl-3,4-dihydro-2H-azepin-5-one?
7-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1,2,3-trimethyl-3,4-dihydro-2H-azepin-5-one has a molecular weight of 449.60 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1,2,3-trimethyl-3,4-dihydro-2H-azepin-5-one is sourced from PubChem (CID 123266929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).