8,9-dimethoxy-3-[(2-propylpyrimidin-5-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one

C22H27N5O3 — CID 92590627

IUPAC8,9-dimethoxy-3-[(2-propylpyrimidin-5-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
SMILESCCCc1ncc(CN2CCc3nc4cc(OC)c(OC)cc4c(=O)n3CC2)cn1
InChIInChI=1S/C22H27N5O3/c1-4-5-20-23-12-15(13-24-20)14-26-7-6-21-25-17-11-19(30-3)18(29-2)10-16(17)22(28)27(21)9-8-26/h10-13H,4-9,14H2,1-3H3
InChIKeyBRDGHKOYDUXOIY-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.21
Rot. Bonds6

About 8,9-dimethoxy-3-[(2-propylpyrimidin-5-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one

8,9-dimethoxy-3-[(2-propylpyrimidin-5-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one (PubChem CID 92590627) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 8,9-dimethoxy-3-[(2-propylpyrimidin-5-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one.

Molecular Properties

Compound Name8,9-dimethoxy-3-[(2-propylpyrimidin-5-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
PubChem CID92590627
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name8,9-dimethoxy-3-[(2-propylpyrimidin-5-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
SMILESCCCc1ncc(CN2CCc3nc4cc(OC)c(OC)cc4c(=O)n3CC2)cn1
InChIInChI=1S/C22H27N5O3/c1-4-5-20-23-12-15(13-24-20)14-26-7-6-21-25-17-11-19(30-3)18(29-2)10-16(17)22(28)27(21)9-8-26/h10-13H,4-9,14H2,1-3H3
InChIKeyBRDGHKOYDUXOIY-UHFFFAOYSA-N
XLogP2.21
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-3-[(2-propylpyrimidin-5-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The IUPAC name of 8,9-dimethoxy-3-[(2-propylpyrimidin-5-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one (CID 92590627) is 8,9-dimethoxy-3-[(2-propylpyrimidin-5-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one.
What is the SMILES notation for 8,9-dimethoxy-3-[(2-propylpyrimidin-5-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The canonical SMILES for 8,9-dimethoxy-3-[(2-propylpyrimidin-5-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one is CCCc1ncc(CN2CCc3nc4cc(OC)c(OC)cc4c(=O)n3CC2)cn1.
What is the InChIKey of 8,9-dimethoxy-3-[(2-propylpyrimidin-5-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The InChIKey is BRDGHKOYDUXOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-4-5-20-23-12-15(13-24-20)14-26-7-6-21-25-17-11-19(30-3)18(29-2)10-16(17)22(28)27(21)9-8-26/h10-13H,4-9,14H2,1-3H3.
What are the key properties of 8,9-dimethoxy-3-[(2-propylpyrimidin-5-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
8,9-dimethoxy-3-[(2-propylpyrimidin-5-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one has a molecular weight of 409.49 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-3-[(2-propylpyrimidin-5-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one is sourced from PubChem (CID 92590627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).