1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(6-fluoro-3-pyridinyl)methanone

C14H18FN3O — CID 63980337

IUPAC1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(6-fluoro-3-pyridinyl)methanone
SMILESO=C(c1ccc(F)nc1)N1CCCN2CCCC2C1
InChIInChI=1S/C14H18FN3O/c15-13-5-4-11(9-16-13)14(19)18-8-2-7-17-6-1-3-12(17)10-18/h4-5,9,12H,1-3,6-8,10H2
InChIKeyCLTLFMBMXRKTCA-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.53
Rot. Bonds1

About 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(6-fluoro-3-pyridinyl)methanone

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(6-fluoro-3-pyridinyl)methanone (PubChem CID 63980337) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(6-fluoro-3-pyridinyl)methanone.

Molecular Properties

Compound Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(6-fluoro-3-pyridinyl)methanone
PubChem CID63980337
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(6-fluoro-3-pyridinyl)methanone
SMILESO=C(c1ccc(F)nc1)N1CCCN2CCCC2C1
InChIInChI=1S/C14H18FN3O/c15-13-5-4-11(9-16-13)14(19)18-8-2-7-17-6-1-3-12(17)10-18/h4-5,9,12H,1-3,6-8,10H2
InChIKeyCLTLFMBMXRKTCA-UHFFFAOYSA-N
XLogP1.53
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(6-methoxy-3-pyridinyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 46975635
(6-fluoro-3-pyridinyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 103719238
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-hydroxy-3-pyridinyl)methanone
CID 63860883
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone
CID 113255655
(6-amino-3-pyridinyl)-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]methanone
CID 95026394
[1-(6-fluoropyridine-3-carbonyl)piperidin-3-yl]methylurea
CID 63978957
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-(2-hydrazinyl-4-pyridinyl)methanone
CID 63155013
(3-amino-4-methylphenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63150370
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107032360
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-chloro-4-iodophenyl)methanone
CID 103736039
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone
CID 61107906

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-(6-fluoro-3-pyridinyl)methanone?
The IUPAC name of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(6-fluoro-3-pyridinyl)methanone (CID 63980337) is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(6-fluoro-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-(6-fluoro-3-pyridinyl)methanone?
The canonical SMILES for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(6-fluoro-3-pyridinyl)methanone is O=C(c1ccc(F)nc1)N1CCCN2CCCC2C1.
What is the InChIKey of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(6-fluoro-3-pyridinyl)methanone?
The InChIKey is CLTLFMBMXRKTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c15-13-5-4-11(9-16-13)14(19)18-8-2-7-17-6-1-3-12(17)10-18/h4-5,9,12H,1-3,6-8,10H2.
What are the key properties of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(6-fluoro-3-pyridinyl)methanone?
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(6-fluoro-3-pyridinyl)methanone has a molecular weight of 263.32 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 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-(6-fluoro-3-pyridinyl)methanone is sourced from PubChem (CID 63980337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).