1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone

C12H20N2O — CID 49224332

IUPAC1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone
SMILESO=C(C1CC1)N1CCCN2CCCC2C1
InChIInChI=1S/C12H20N2O/c15-12(10-4-5-10)14-8-2-7-13-6-1-3-11(13)9-14/h10-11H,1-9H2
InChIKeyWSVNWKGVHKBQJK-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.09
Rot. Bonds1

About 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone (PubChem CID 49224332) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone.

Molecular Properties

Compound Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone
PubChem CID49224332
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone
SMILESO=C(C1CC1)N1CCCN2CCCC2C1
InChIInChI=1S/C12H20N2O/c15-12(10-4-5-10)14-8-2-7-13-6-1-3-11(13)9-14/h10-11H,1-9H2
InChIKeyWSVNWKGVHKBQJK-UHFFFAOYSA-N
XLogP1.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone with MolForge

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Related Compounds

(3-aminocyclopentyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119858264
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[(3R)-piperidin-3-yl]methanone
CID 81141639
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-methylpiperidin-4-yl)methanone
CID 106740019
(2-aminocyclohexyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63154703
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl(piperidin-1-yl)methanone
CID 113234472
[(4R)-4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3-thiazolidin-3-yl]-cyclobutylmethanone
CID 124801732
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)piperidine-3-carboxylic acid
CID 63155393
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[(2R)-piperidin-2-yl]methanone
CID 104913916
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-3-methylcyclohexyl)methanone
CID 79937040
(3-aminocyclobutyl)-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 116999420
[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 112815528
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992014

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone?
The IUPAC name of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone (CID 49224332) is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone.
What is the SMILES notation for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone?
The canonical SMILES for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone is O=C(C1CC1)N1CCCN2CCCC2C1.
What is the InChIKey of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone?
The InChIKey is WSVNWKGVHKBQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c15-12(10-4-5-10)14-8-2-7-13-6-1-3-11(13)9-14/h10-11H,1-9H2.
What are the key properties of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone?
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone has a molecular weight of 208.30 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone is sourced from PubChem (CID 49224332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).