9-chloro-2-(furan-2-ylmethylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C17H13ClN4O2 — CID 59851507

IUPAC9-chloro-2-(furan-2-ylmethylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(NCc3ccco3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C17H13ClN4O2/c18-11-3-4-13-14(7-11)21-15(23)6-10-8-19-17(22-16(10)13)20-9-12-2-1-5-24-12/h1-5,7-8H,6,9H2,(H,21,23)(H,19,20,22)
InChIKeyMHUUMHYPMRCBOM-UHFFFAOYSA-N
MW340.77 g/mol
LogP3.50
Rot. Bonds3

About 9-chloro-2-(furan-2-ylmethylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

9-chloro-2-(furan-2-ylmethylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59851507) has the molecular formula C17H13ClN4O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is 9-chloro-2-(furan-2-ylmethylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name9-chloro-2-(furan-2-ylmethylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59851507
Molecular FormulaC17H13ClN4O2
Molecular Weight340.77 g/mol
Exact Mass340.07
IUPAC Name9-chloro-2-(furan-2-ylmethylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(NCc3ccco3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C17H13ClN4O2/c18-11-3-4-13-14(7-11)21-15(23)6-10-8-19-17(22-16(10)13)20-9-12-2-1-5-24-12/h1-5,7-8H,6,9H2,(H,21,23)(H,19,20,22)
InChIKeyMHUUMHYPMRCBOM-UHFFFAOYSA-N
XLogP3.50
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-(furan-2-ylmethylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 9-chloro-2-(furan-2-ylmethylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59851507) is 9-chloro-2-(furan-2-ylmethylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 9-chloro-2-(furan-2-ylmethylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 9-chloro-2-(furan-2-ylmethylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is O=C1Cc2cnc(NCc3ccco3)nc2-c2ccc(Cl)cc2N1.
What is the InChIKey of 9-chloro-2-(furan-2-ylmethylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is MHUUMHYPMRCBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2/c18-11-3-4-13-14(7-11)21-15(23)6-10-8-19-17(22-16(10)13)20-9-12-2-1-5-24-12/h1-5,7-8H,6,9H2,(H,21,23)(H,19,20,22).
What are the key properties of 9-chloro-2-(furan-2-ylmethylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
9-chloro-2-(furan-2-ylmethylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 340.77 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-(furan-2-ylmethylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59851507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).