3-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile

C20H21N5O — CID 138387660

IUPAC3-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCCN(C(=O)C2CCc3ccccc32)CC1
InChIInChI=1S/C20H21N5O/c21-14-18-19(23-9-8-22-18)24-10-3-11-25(13-12-24)20(26)17-7-6-15-4-1-2-5-16(15)17/h1-2,4-5,8-9,17H,3,6-7,10-13H2
InChIKeyPITIEIZAXVMQTB-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.12
Rot. Bonds2

About 3-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile

3-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile (PubChem CID 138387660) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
PubChem CID138387660
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name3-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCCN(C(=O)C2CCc3ccccc32)CC1
InChIInChI=1S/C20H21N5O/c21-14-18-19(23-9-8-22-18)24-10-3-11-25(13-12-24)20(26)17-7-6-15-4-1-2-5-16(15)17/h1-2,4-5,8-9,17H,3,6-7,10-13H2
InChIKeyPITIEIZAXVMQTB-UHFFFAOYSA-N
XLogP2.12
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2,3-dihydro-1H-inden-1-yl]-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 97189343
(4-pyrimidin-2-ylpiperazin-1-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 134034354
3-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
CID 133284104
tert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate
CID 133283889
1-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)piperidine-4-carbonitrile
CID 49062477
2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 166194097
3-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 133283854
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 97124240
1-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]-3-methylsulfonylpropan-1-one
CID 135095195
[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 56537224
3-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 133284357
(4-hydroxy-4-methylpiperidin-1-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 80706477

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile (CID 138387660) is 3-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile is N#Cc1nccnc1N1CCCN(C(=O)C2CCc3ccccc32)CC1.
What is the InChIKey of 3-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile?
The InChIKey is PITIEIZAXVMQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c21-14-18-19(23-9-8-22-18)24-10-3-11-25(13-12-24)20(26)17-7-6-15-4-1-2-5-16(15)17/h1-2,4-5,8-9,17H,3,6-7,10-13H2.
What are the key properties of 3-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile?
3-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile has a molecular weight of 347.42 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 138387660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).