4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinazoline

C16H20N4 — CID 49227812

IUPAC4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinazoline
SMILESc1ccc2c(N3CCCN4CCCC4C3)ncnc2c1
InChIInChI=1S/C16H20N4/c1-2-7-15-14(6-1)16(18-12-17-15)20-10-4-9-19-8-3-5-13(19)11-20/h1-2,6-7,12-13H,3-5,8-11H2
InChIKeyHZNDBHSVOIQLAZ-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.30
Rot. Bonds1

About 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinazoline

4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinazoline (PubChem CID 49227812) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinazoline.

Molecular Properties

Compound Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinazoline
PubChem CID49227812
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinazoline
SMILESc1ccc2c(N3CCCN4CCCC4C3)ncnc2c1
InChIInChI=1S/C16H20N4/c1-2-7-15-14(6-1)16(18-12-17-15)20-10-4-9-19-8-3-5-13(19)11-20/h1-2,6-7,12-13H,3-5,8-11H2
InChIKeyHZNDBHSVOIQLAZ-UHFFFAOYSA-N
XLogP2.30
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinazoline?
The IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinazoline (CID 49227812) is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinazoline.
What is the SMILES notation for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinazoline?
The canonical SMILES for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinazoline is c1ccc2c(N3CCCN4CCCC4C3)ncnc2c1.
What is the InChIKey of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinazoline?
The InChIKey is HZNDBHSVOIQLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-2-7-15-14(6-1)16(18-12-17-15)20-10-4-9-19-8-3-5-13(19)11-20/h1-2,6-7,12-13H,3-5,8-11H2.
What are the key properties of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinazoline?
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinazoline has a molecular weight of 268.36 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinazoline is sourced from PubChem (CID 49227812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).