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

C15H19BrN2O — CID 49224623

IUPAC1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone
SMILESO=C(c1cccc(Br)c1)N1CCCN2CCCC2C1
InChIInChI=1S/C15H19BrN2O/c16-13-5-1-4-12(10-13)15(19)18-9-3-8-17-7-2-6-14(17)11-18/h1,4-5,10,14H,2-3,6-9,11H2
InChIKeyOYKDYJPNNVRYTL-UHFFFAOYSA-N
MW323.23 g/mol
LogP2.76
Rot. Bonds1

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

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone (PubChem CID 49224623) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone.

Molecular Properties

Compound Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone
PubChem CID49224623
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone
SMILESO=C(c1cccc(Br)c1)N1CCCN2CCCC2C1
InChIInChI=1S/C15H19BrN2O/c16-13-5-1-4-12(10-13)15(19)18-9-3-8-17-7-2-6-14(17)11-18/h1,4-5,10,14H,2-3,6-9,11H2
InChIKeyOYKDYJPNNVRYTL-UHFFFAOYSA-N
XLogP2.76
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromophenyl)-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 92986000
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)benzenecarbothioamide
CID 63151506
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone
CID 113255655
(3-aminopiperidin-1-yl)-(3-bromophenyl)methanone;hydrochloride
CID 119377080
(3-bromophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 78960096
(3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95333696
(3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 94475878
(3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 55187606
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-aminophenyl)methanone;dihydrochloride
CID 119881540
(3-bromophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62372501
(4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115770446
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(3,5-dibromophenyl)methanone
CID 103908312

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-(3-bromophenyl)methanone?
The IUPAC name of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone (CID 49224623) is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone.
What is the SMILES notation for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone?
The canonical SMILES for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone is O=C(c1cccc(Br)c1)N1CCCN2CCCC2C1.
What is the InChIKey of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone?
The InChIKey is OYKDYJPNNVRYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c16-13-5-1-4-12(10-13)15(19)18-9-3-8-17-7-2-6-14(17)11-18/h1,4-5,10,14H,2-3,6-9,11H2.
What are the key properties of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone?
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone has a molecular weight of 323.23 g/mol, XLogP of 2.76, 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-(3-bromophenyl)methanone is sourced from PubChem (CID 49224623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).