2-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C17H25N3 — CID 103998278

IUPAC2-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESc1cc2c(cc1CN1CCCN3CCCC3C1)CNC2
InChIInChI=1S/C17H25N3/c1-3-17-13-19(6-2-8-20(17)7-1)12-14-4-5-15-10-18-11-16(15)9-14/h4-5,9,17-18H,1-3,6-8,10-13H2
InChIKeyIZXQGQZBTUEQRC-UHFFFAOYSA-N
MW271.41 g/mol
LogP1.96
Rot. Bonds2

About 2-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 103998278) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID103998278
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name2-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESc1cc2c(cc1CN1CCCN3CCCC3C1)CNC2
InChIInChI=1S/C17H25N3/c1-3-17-13-19(6-2-8-20(17)7-1)12-14-4-5-15-10-18-11-16(15)9-14/h4-5,9,17-18H,1-3,6-8,10-13H2
InChIKeyIZXQGQZBTUEQRC-UHFFFAOYSA-N
XLogP1.96
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline
CID 63149912
6-[(4-cyclobutylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 91200429
5-[(4-tert-butylazepan-1-yl)methyl]-2,3-dihydro-1H-isoindole
CID 103998331
2-(pyridin-4-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79006212
3-(2,3-dihydro-1H-isoindol-5-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 103998358
2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926733
4-[4-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenyl]-2-methylbutan-2-ol
CID 70773562
2-[(6-chloro-3-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 62112327
[1-[(3R)-1-(9H-fluoren-2-ylmethyl)piperidin-3-yl]piperidin-4-yl]methanol
CID 29259211
(9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124839933
5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid
CID 77090885
2-[(2-methoxy-4-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939483

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 103998278) is 2-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is c1cc2c(cc1CN1CCCN3CCCC3C1)CNC2.
What is the InChIKey of 2-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is IZXQGQZBTUEQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-3-17-13-19(6-2-8-20(17)7-1)12-14-4-5-15-10-18-11-16(15)9-14/h4-5,9,17-18H,1-3,6-8,10-13H2.
What are the key properties of 2-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 271.41 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 103998278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).