10-chloro-2-propan-2-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C15H14ClN3O — CID 23440943

IUPAC10-chloro-2-propan-2-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCC(C)c1ncc2c(n1)-c1cc(Cl)ccc1NC(=O)C2
InChIInChI=1S/C15H14ClN3O/c1-8(2)15-17-7-9-5-13(20)18-12-4-3-10(16)6-11(12)14(9)19-15/h3-4,6-8H,5H2,1-2H3,(H,18,20)
InChIKeyGHBKKPSEJBPINY-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.41
Rot. Bonds1

About 10-chloro-2-propan-2-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

10-chloro-2-propan-2-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 23440943) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is 10-chloro-2-propan-2-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name10-chloro-2-propan-2-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID23440943
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name10-chloro-2-propan-2-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCC(C)c1ncc2c(n1)-c1cc(Cl)ccc1NC(=O)C2
InChIInChI=1S/C15H14ClN3O/c1-8(2)15-17-7-9-5-13(20)18-12-4-3-10(16)6-11(12)14(9)19-15/h3-4,6-8H,5H2,1-2H3,(H,18,20)
InChIKeyGHBKKPSEJBPINY-UHFFFAOYSA-N
XLogP3.41
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-2-propan-2-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 10-chloro-2-propan-2-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 23440943) is 10-chloro-2-propan-2-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 10-chloro-2-propan-2-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 10-chloro-2-propan-2-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is CC(C)c1ncc2c(n1)-c1cc(Cl)ccc1NC(=O)C2.
What is the InChIKey of 10-chloro-2-propan-2-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is GHBKKPSEJBPINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O/c1-8(2)15-17-7-9-5-13(20)18-12-4-3-10(16)6-11(12)14(9)19-15/h3-4,6-8H,5H2,1-2H3,(H,18,20).
What are the key properties of 10-chloro-2-propan-2-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
10-chloro-2-propan-2-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 287.75 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-2-propan-2-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 23440943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).