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

C14H19N3O2 — CID 63860883

IUPAC1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-hydroxy-3-pyridinyl)methanone
SMILESO=C(c1cncc(O)c1)N1CCCN2CCCC2C1
InChIInChI=1S/C14H19N3O2/c18-13-7-11(8-15-9-13)14(19)17-6-2-5-16-4-1-3-12(16)10-17/h7-9,12,18H,1-6,10H2
InChIKeyACJAARZCTMROEW-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.10
Rot. Bonds1

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

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-hydroxy-3-pyridinyl)methanone (PubChem CID 63860883) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-hydroxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-hydroxy-3-pyridinyl)methanone
PubChem CID63860883
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-hydroxy-3-pyridinyl)methanone
SMILESO=C(c1cncc(O)c1)N1CCCN2CCCC2C1
InChIInChI=1S/C14H19N3O2/c18-13-7-11(8-15-9-13)14(19)17-6-2-5-16-4-1-3-12(16)10-17/h7-9,12,18H,1-6,10H2
InChIKeyACJAARZCTMROEW-UHFFFAOYSA-N
XLogP1.10
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(6-fluoro-3-pyridinyl)methanone
CID 63980337
(5-hydroxy-3-pyridinyl)-(3-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63851017
pyrimidin-5-yl-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 110466868
(5-hydroxy-3-pyridinyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 63852069
[3-(dimethylamino)pyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 63858593
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-hydroxy-3-pyridinyl)methanone
CID 115313946
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone
CID 113255655
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dinitrophenyl)methanone
CID 49223162
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 122267298
6-[4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]phenyl]-1H-pyrazin-2-one
CID 122561500
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone
CID 49224623
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 112625849

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-(5-hydroxy-3-pyridinyl)methanone?
The IUPAC name of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-hydroxy-3-pyridinyl)methanone (CID 63860883) is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-hydroxy-3-pyridinyl)methanone.
What is the SMILES notation for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-hydroxy-3-pyridinyl)methanone?
The canonical SMILES for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-hydroxy-3-pyridinyl)methanone is O=C(c1cncc(O)c1)N1CCCN2CCCC2C1.
What is the InChIKey of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-hydroxy-3-pyridinyl)methanone?
The InChIKey is ACJAARZCTMROEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c18-13-7-11(8-15-9-13)14(19)17-6-2-5-16-4-1-3-12(16)10-17/h7-9,12,18H,1-6,10H2.
What are the key properties of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-hydroxy-3-pyridinyl)methanone?
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-hydroxy-3-pyridinyl)methanone has a molecular weight of 261.32 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 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-(5-hydroxy-3-pyridinyl)methanone is sourced from PubChem (CID 63860883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).