2-(2,3-dihydro-1H-inden-5-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

C18H26N2 — CID 79917103

IUPAC2-(2,3-dihydro-1H-inden-5-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESc1cc2c(cc1N1CCCN3CCCCC3C1)CCC2
InChIInChI=1S/C18H26N2/c1-2-10-19-11-4-12-20(14-18(19)7-1)17-9-8-15-5-3-6-16(15)13-17/h8-9,13,18H,1-7,10-12,14H2
InChIKeyPECUSDRLTHXMGY-UHFFFAOYSA-N
MW270.42 g/mol
LogP3.24
Rot. Bonds1

About 2-(2,3-dihydro-1H-inden-5-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

2-(2,3-dihydro-1H-inden-5-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (PubChem CID 79917103) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
PubChem CID79917103
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC Name2-(2,3-dihydro-1H-inden-5-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESc1cc2c(cc1N1CCCN3CCCCC3C1)CCC2
InChIInChI=1S/C18H26N2/c1-2-10-19-11-4-12-20(14-18(19)7-1)17-9-8-15-5-3-6-16(15)13-17/h8-9,13,18H,1-7,10-12,14H2
InChIKeyPECUSDRLTHXMGY-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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2-(4-chlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
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2-thiophen-3-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79932456
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79922701
[1-(2,3-dihydro-1H-inden-5-yl)pyrrolidin-3-yl]methanol
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CID 107579861
2-(4-fluoro-3-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
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2-[4-(difluoromethoxy)phenyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
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1-[2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanone
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1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanone
CID 63150977
1-[2-amino-4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone
CID 104529017

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-5-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (CID 79917103) is 2-(2,3-dihydro-1H-inden-5-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is c1cc2c(cc1N1CCCN3CCCCC3C1)CCC2.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The InChIKey is PECUSDRLTHXMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2/c1-2-10-19-11-4-12-20(14-18(19)7-1)17-9-8-15-5-3-6-16(15)13-17/h8-9,13,18H,1-7,10-12,14H2.
What are the key properties of 2-(2,3-dihydro-1H-inden-5-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
2-(2,3-dihydro-1H-inden-5-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine has a molecular weight of 270.42 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-5-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is sourced from PubChem (CID 79917103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).