7-amino-9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile

C16H18N6S2 — CID 169415481

IUPAC7-amino-9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1cc3n(n1)CCCNC3)SCCSC2
InChIInChI=1S/C16H18N6S2/c17-7-11-14(12-6-10-8-19-2-1-3-22(10)21-12)15-13(20-16(11)18)9-23-4-5-24-15/h6,19H,1-5,8-9H2,(H2,18,20)
InChIKeyXBPGLJAYDJTBMW-UHFFFAOYSA-N
MW358.50 g/mol
LogP2.23
Rot. Bonds1

About 7-amino-9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile

7-amino-9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile (PubChem CID 169415481) has the molecular formula C16H18N6S2 and a molecular weight of 358.50 g/mol. Its IUPAC name is 7-amino-9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile.

Molecular Properties

Compound Name7-amino-9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile
PubChem CID169415481
Molecular FormulaC16H18N6S2
Molecular Weight358.50 g/mol
Exact Mass358.10
IUPAC Name7-amino-9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1cc3n(n1)CCCNC3)SCCSC2
InChIInChI=1S/C16H18N6S2/c17-7-11-14(12-6-10-8-19-2-1-3-22(10)21-12)15-13(20-16(11)18)9-23-4-5-24-15/h6,19H,1-5,8-9H2,(H2,18,20)
InChIKeyXBPGLJAYDJTBMW-UHFFFAOYSA-N
XLogP2.23
TPSA92.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-amino-9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-amino-9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile?
The IUPAC name of 7-amino-9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile (CID 169415481) is 7-amino-9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile.
What is the SMILES notation for 7-amino-9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile?
The canonical SMILES for 7-amino-9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile is N#Cc1c(N)nc2c(c1-c1cc3n(n1)CCCNC3)SCCSC2.
What is the InChIKey of 7-amino-9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile?
The InChIKey is XBPGLJAYDJTBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6S2/c17-7-11-14(12-6-10-8-19-2-1-3-22(10)21-12)15-13(20-16(11)18)9-23-4-5-24-15/h6,19H,1-5,8-9H2,(H2,18,20).
What are the key properties of 7-amino-9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile?
7-amino-9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile has a molecular weight of 358.50 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile is sourced from PubChem (CID 169415481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).