tert-butyl 4-oxo-2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate

C25H31N3O3 — CID 166815997

IUPACtert-butyl 4-oxo-2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate
SMILESC=C(C)c1cccc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)OC(C)(C)C)CCC4)CC2)c1
InChIInChI=1S/C25H31N3O3/c1-16(2)17-8-6-9-18(14-17)25(11-12-25)22-26-20-10-7-13-28(15-19(20)21(29)27-22)23(30)31-24(3,4)5/h6,8-9,14H,1,7,10-13,15H2,2-5H3,(H,26,27,29)
InChIKeyUCZCQDSDMFSIAA-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.57
Rot. Bonds3

About tert-butyl 4-oxo-2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate

tert-butyl 4-oxo-2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate (PubChem CID 166815997) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl 4-oxo-2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate
PubChem CID166815997
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Nametert-butyl 4-oxo-2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate
SMILESC=C(C)c1cccc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)OC(C)(C)C)CCC4)CC2)c1
InChIInChI=1S/C25H31N3O3/c1-16(2)17-8-6-9-18(14-17)25(11-12-25)22-26-20-10-7-13-28(15-19(20)21(29)27-22)23(30)31-24(3,4)5/h6,8-9,14H,1,7,10-13,15H2,2-5H3,(H,26,27,29)
InChIKeyUCZCQDSDMFSIAA-UHFFFAOYSA-N
XLogP4.57
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate?
The IUPAC name of tert-butyl 4-oxo-2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate (CID 166815997) is tert-butyl 4-oxo-2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate is C=C(C)c1cccc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)OC(C)(C)C)CCC4)CC2)c1.
What is the InChIKey of tert-butyl 4-oxo-2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate?
The InChIKey is UCZCQDSDMFSIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-16(2)17-8-6-9-18(14-17)25(11-12-25)22-26-20-10-7-13-28(15-19(20)21(29)27-22)23(30)31-24(3,4)5/h6,8-9,14H,1,7,10-13,15H2,2-5H3,(H,26,27,29).
What are the key properties of tert-butyl 4-oxo-2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate?
tert-butyl 4-oxo-2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate is sourced from PubChem (CID 166815997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).