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

C18H26N2 — CID 78986460

IUPAC2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESc1ccc2c(c1)CCCC2N1CCCN2CCCC2C1
InChIInChI=1S/C18H26N2/c1-2-9-17-15(6-1)7-3-10-18(17)20-13-5-12-19-11-4-8-16(19)14-20/h1-2,6,9,16,18H,3-5,7-8,10-14H2
InChIKeyRZIFJBPDNMKPPH-UHFFFAOYSA-N
MW270.42 g/mol
LogP3.23
Rot. Bonds1

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

2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 78986460) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID78986460
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC Name2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESc1ccc2c(c1)CCCC2N1CCCN2CCCC2C1
InChIInChI=1S/C18H26N2/c1-2-9-17-15(6-1)7-3-10-18(17)20-13-5-12-19-11-4-8-16(19)14-20/h1-2,6,9,16,18H,3-5,7-8,10-14H2
InChIKeyRZIFJBPDNMKPPH-UHFFFAOYSA-N
XLogP3.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine
CID 122364481
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine
CID 141000985
2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-3-yl]ethanamine;hydrochloride
CID 120728467
[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
CID 95157079
1-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,5-diazocane
CID 62316741
(3R)-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 124778185
1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904120
1-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]ethanamine
CID 112630332
1-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-3-carboxylic acid
CID 65072102
[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]methanol
CID 110899348
2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151684
N-[[1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 62522961

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 78986460) is 2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is c1ccc2c(c1)CCCC2N1CCCN2CCCC2C1.
What is the InChIKey of 2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is RZIFJBPDNMKPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2/c1-2-9-17-15(6-1)7-3-10-18(17)20-13-5-12-19-11-4-8-16(19)14-20/h1-2,6,9,16,18H,3-5,7-8,10-14H2.
What are the key properties of 2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 270.42 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 78986460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).