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

C16H20N4 — CID 95155089

IUPAC4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]quinazoline
SMILESc1ccc2c(N3CCCN4CCC[C@@H]4C3)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/t13-/m1/s1
InChIKeyHZNDBHSVOIQLAZ-CYBMUJFWSA-N
MW268.36 g/mol
LogP2.30
Rot. Bonds1

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

4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]quinazoline (PubChem CID 95155089) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]quinazoline.

Molecular Properties

Compound Name4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]quinazoline
PubChem CID95155089
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]quinazoline
SMILESc1ccc2c(N3CCCN4CCC[C@@H]4C3)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/t13-/m1/s1
InChIKeyHZNDBHSVOIQLAZ-CYBMUJFWSA-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

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

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Related Compounds

4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinazoline
CID 49227812
4-(3-chloropiperidin-1-yl)quinazoline
CID 55184238
4-[3-(2-chloroethyl)piperidin-1-yl]quinazoline
CID 63389905
4-(azepan-1-yl)quinazoline
CID 5207391
1-(1-quinazolin-4-ylpiperidin-3-yl)ethanol
CID 133397903
(3S)-1-quinazolin-4-ylpiperidine-3-carboxamide
CID 94184844
N-[(1-quinazolin-4-ylpiperidin-3-yl)methyl]ethanamine
CID 62593559
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophthalazine
CID 63154781
4-(3-methylsulfanylazepan-1-yl)quinazoline
CID 133394964
4-[3-(4-propan-2-ylpiperazin-1-yl)azetidin-1-yl]quinazoline
CID 126892410
N-[(3R)-1-quinazolin-4-ylpiperidin-3-yl]methanesulfonamide
CID 36834296
N-methyl-1-(1-quinazolin-4-ylpiperidin-3-yl)ethanamine
CID 63854555

Frequently Asked Questions

What is the IUPAC name of 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]quinazoline?
The IUPAC name of 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]quinazoline (CID 95155089) is 4-[(9aR)-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-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]quinazoline?
The canonical SMILES for 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]quinazoline is c1ccc2c(N3CCCN4CCC[C@@H]4C3)ncnc2c1.
What is the InChIKey of 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]quinazoline?
The InChIKey is HZNDBHSVOIQLAZ-CYBMUJFWSA-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/t13-/m1/s1.
What are the key properties of 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]quinazoline?
4-[(9aR)-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-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]quinazoline is sourced from PubChem (CID 95155089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).