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

C16H19ClN4 — CID 63154781

IUPAC1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophthalazine
SMILESClc1nnc(N2CCCN3CCCC3C2)c2ccccc12
InChIInChI=1S/C16H19ClN4/c17-15-13-6-1-2-7-14(13)16(19-18-15)21-10-4-9-20-8-3-5-12(20)11-21/h1-2,6-7,12H,3-5,8-11H2
InChIKeyGVUSAECZXVHLCS-UHFFFAOYSA-N
MW302.81 g/mol
LogP2.96
Rot. Bonds1

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

1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophthalazine (PubChem CID 63154781) has the molecular formula C16H19ClN4 and a molecular weight of 302.81 g/mol. Its IUPAC name is 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophthalazine.

Molecular Properties

Compound Name1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophthalazine
PubChem CID63154781
Molecular FormulaC16H19ClN4
Molecular Weight302.81 g/mol
Exact Mass302.13
IUPAC Name1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophthalazine
SMILESClc1nnc(N2CCCN3CCCC3C2)c2ccccc12
InChIInChI=1S/C16H19ClN4/c17-15-13-6-1-2-7-14(13)16(19-18-15)21-10-4-9-20-8-3-5-12(20)11-21/h1-2,6-7,12H,3-5,8-11H2
InChIKeyGVUSAECZXVHLCS-UHFFFAOYSA-N
XLogP2.96
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-N-[2-(pyrrolidin-1-yl)ethyl]phthalazin-1-amine
CID 1069155
1-Chloro-4-piperidin-1-yl-phthalazine
CID 768785
1-(4-Chlorophenyl)-4-(4-methylpiperazin-1-yl)phthalazine
CID 6412221
1-Chloro-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]phthalazine
CID 134787820
1-Chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phthalazine
CID 44427086
US10947241, Example 91
CID 134471025
Benzaldehyde, (4-chloro-1-phthalazinyl)methylhydrazone
CID 9587956
Allyl-(4-chloro-phthalazin-1-yl)-amine
CID 6411090
1-Chloro-4-pyrrolidin-1-yl-phthalazine
CID 46507894
US10947241, Example 90
CID 134471026
US10947241, Example 46
CID 134471668
3-Benzyl-8-(6-chloropyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octane
CID 44374317

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophthalazine?
The IUPAC name of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophthalazine (CID 63154781) is 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophthalazine.
What is the SMILES notation for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophthalazine?
The canonical SMILES for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophthalazine is Clc1nnc(N2CCCN3CCCC3C2)c2ccccc12.
What is the InChIKey of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophthalazine?
The InChIKey is GVUSAECZXVHLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4/c17-15-13-6-1-2-7-14(13)16(19-18-15)21-10-4-9-20-8-3-5-12(20)11-21/h1-2,6-7,12H,3-5,8-11H2.
What are the key properties of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophthalazine?
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophthalazine has a molecular weight of 302.81 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophthalazine is sourced from PubChem (CID 63154781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).