6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-11H-benzo[b][1,4]benzodiazepine

C20H22N4 — CID 13357153

IUPAC6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-11H-benzo[b][1,4]benzodiazepine
SMILESc1ccc2c(c1)N=C(N1CCN3CCCC3C1)c1ccccc1N2
InChIInChI=1S/C20H22N4/c1-2-8-17-16(7-1)20(22-19-10-4-3-9-18(19)21-17)24-13-12-23-11-5-6-15(23)14-24/h1-4,7-10,15,21H,5-6,11-14H2
InChIKeyNDHAVQRXCQGDAY-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.60
Rot. Bonds

About 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-11H-benzo[b][1,4]benzodiazepine

6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-11H-benzo[b][1,4]benzodiazepine (PubChem CID 13357153) has the molecular formula C20H22N4 and a molecular weight of 318.42 g/mol. Its IUPAC name is 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-11H-benzo[b][1,4]benzodiazepine
PubChem CID13357153
Molecular FormulaC20H22N4
Molecular Weight318.42 g/mol
Exact Mass318.18
IUPAC Name6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-11H-benzo[b][1,4]benzodiazepine
SMILESc1ccc2c(c1)N=C(N1CCN3CCCC3C1)c1ccccc1N2
InChIInChI=1S/C20H22N4/c1-2-8-17-16(7-1)20(22-19-10-4-3-9-18(19)21-17)24-13-12-23-11-5-6-15(23)14-24/h1-4,7-10,15,21H,5-6,11-14H2
InChIKeyNDHAVQRXCQGDAY-UHFFFAOYSA-N
XLogP3.60
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-11H-benzo[b][1,4]benzodiazepine (CID 13357153) is 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-11H-benzo[b][1,4]benzodiazepine is c1ccc2c(c1)N=C(N1CCN3CCCC3C1)c1ccccc1N2.
What is the InChIKey of 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is NDHAVQRXCQGDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4/c1-2-8-17-16(7-1)20(22-19-10-4-3-9-18(19)21-17)24-13-12-23-11-5-6-15(23)14-24/h1-4,7-10,15,21H,5-6,11-14H2.
What are the key properties of 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-11H-benzo[b][1,4]benzodiazepine?
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 318.42 g/mol, XLogP of 3.60, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 13357153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).