7-[3-(4-methoxyphenyl)prop-2-enyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C19H23N3O2 — CID 171134624

IUPAC7-[3-(4-methoxyphenyl)prop-2-enyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1ccc(C=CCN2CCc3nc(C)[nH]c(=O)c3CC2)cc1
InChIInChI=1S/C19H23N3O2/c1-14-20-18-10-13-22(12-9-17(18)19(23)21-14)11-3-4-15-5-7-16(24-2)8-6-15/h3-8H,9-13H2,1-2H3,(H,20,21,23)
InChIKeyOVAVHZUMFHJFDW-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.20
Rot. Bonds4

About 7-[3-(4-methoxyphenyl)prop-2-enyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[3-(4-methoxyphenyl)prop-2-enyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 171134624) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 7-[3-(4-methoxyphenyl)prop-2-enyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[3-(4-methoxyphenyl)prop-2-enyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID171134624
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name7-[3-(4-methoxyphenyl)prop-2-enyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1ccc(C=CCN2CCc3nc(C)[nH]c(=O)c3CC2)cc1
InChIInChI=1S/C19H23N3O2/c1-14-20-18-10-13-22(12-9-17(18)19(23)21-14)11-3-4-15-5-7-16(24-2)8-6-15/h3-8H,9-13H2,1-2H3,(H,20,21,23)
InChIKeyOVAVHZUMFHJFDW-UHFFFAOYSA-N
XLogP2.20
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-methoxyphenyl)prop-2-enyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[3-(4-methoxyphenyl)prop-2-enyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 171134624) is 7-[3-(4-methoxyphenyl)prop-2-enyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[3-(4-methoxyphenyl)prop-2-enyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[3-(4-methoxyphenyl)prop-2-enyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is COc1ccc(C=CCN2CCc3nc(C)[nH]c(=O)c3CC2)cc1.
What is the InChIKey of 7-[3-(4-methoxyphenyl)prop-2-enyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is OVAVHZUMFHJFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-14-20-18-10-13-22(12-9-17(18)19(23)21-14)11-3-4-15-5-7-16(24-2)8-6-15/h3-8H,9-13H2,1-2H3,(H,20,21,23).
What are the key properties of 7-[3-(4-methoxyphenyl)prop-2-enyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[3-(4-methoxyphenyl)prop-2-enyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 325.41 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-methoxyphenyl)prop-2-enyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 171134624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).