(7R)-7-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

C20H21FN6O — CID 136822807

IUPAC(7R)-7-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESO=C1NC[C@@H](c2ccc(F)cc2)Cc2[nH]c(-c3nnc4n3CCCCC4)nc21
InChIInChI=1S/C20H21FN6O/c21-14-7-5-12(6-8-14)13-10-15-17(20(28)22-11-13)24-18(23-15)19-26-25-16-4-2-1-3-9-27(16)19/h5-8,13H,1-4,9-11H2,(H,22,28)(H,23,24)/t13-/m0/s1
InChIKeyIKZSQRHIWVOQIX-ZDUSSCGKSA-N
MW380.43 g/mol
LogP2.60
Rot. Bonds2

About (7R)-7-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

(7R)-7-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 136822807) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is (7R)-7-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name(7R)-7-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID136822807
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name(7R)-7-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESO=C1NC[C@@H](c2ccc(F)cc2)Cc2[nH]c(-c3nnc4n3CCCCC4)nc21
InChIInChI=1S/C20H21FN6O/c21-14-7-5-12(6-8-14)13-10-15-17(20(28)22-11-13)24-18(23-15)19-26-25-16-4-2-1-3-9-27(16)19/h5-8,13H,1-4,9-11H2,(H,22,28)(H,23,24)/t13-/m0/s1
InChIKeyIKZSQRHIWVOQIX-ZDUSSCGKSA-N
XLogP2.60
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7R)-7-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one with MolForge

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Related Compounds

3-[3-(4-fluorophenyl)imidazol-4-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 167849088
3-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117149032
[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
CID 124847822
3-[1-(4-fluorophenyl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10357504
3-pyridazin-3-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 166389586
4-iodo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
CID 81056962
3-(2-fluoro-5-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 118330647
(7R)-2-(1H-imidazol-2-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 136693386
2-[(4-fluorophenyl)methylsulfanyl]-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]acetamide
CID 16581764
3-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 8505353
(5-fluoro-2-hydroxyphenyl)-[5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1H-pyrrol-3-yl]methanone
CID 135587991
[1-(4-fluorobenzoyl)piperidin-3-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 55618489

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of (7R)-7-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 136822807) is (7R)-7-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for (7R)-7-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for (7R)-7-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is O=C1NC[C@@H](c2ccc(F)cc2)Cc2[nH]c(-c3nnc4n3CCCCC4)nc21.
What is the InChIKey of (7R)-7-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is IKZSQRHIWVOQIX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21FN6O/c21-14-7-5-12(6-8-14)13-10-15-17(20(28)22-11-13)24-18(23-15)19-26-25-16-4-2-1-3-9-27(16)19/h5-8,13H,1-4,9-11H2,(H,22,28)(H,23,24)/t13-/m0/s1.
What are the key properties of (7R)-7-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
(7R)-7-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 380.43 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 136822807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).