(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

C18H17FN4O2 — CID 135587991

IUPAC(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
SMILESO=C(c1c[nH]c(-c2nnc3n2CCCCC3)c1)c1cc(F)ccc1O
InChIInChI=1S/C18H17FN4O2/c19-12-5-6-15(24)13(9-12)17(25)11-8-14(20-10-11)18-22-21-16-4-2-1-3-7-23(16)18/h5-6,8-10,20,24H,1-4,7H2
InChIKeyBESCWOKKNZQTRV-UHFFFAOYSA-N
MW340.36 g/mol
LogP3.08
Rot. Bonds3

About (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

(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 (PubChem CID 135587991) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135587991
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name(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
SMILESO=C(c1c[nH]c(-c2nnc3n2CCCCC3)c1)c1cc(F)ccc1O
InChIInChI=1S/C18H17FN4O2/c19-12-5-6-15(24)13(9-12)17(25)11-8-14(20-10-11)18-22-21-16-4-2-1-3-7-23(16)18/h5-6,8-10,20,24H,1-4,7H2
InChIKeyBESCWOKKNZQTRV-UHFFFAOYSA-N
XLogP3.08
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-1-methylpyrrol-3-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 17395240
3-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117149032
5-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxybenzamide
CID 37177715
5-(4-fluorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
CID 55550678
3-(4-fluorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 55608245
1-(4-fluorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclobutane-1-carboxamide
CID 134025617
3-(2-fluoro-5-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 118330647
3-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 119841792
3-fluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307453
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylprop-2-enamide
CID 76856898
5-chloro-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 37179197
4-(5-fluoro-2-hydroxybenzoyl)benzamide
CID 142582973

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(c1c[nH]c(-c2nnc3n2CCCCC3)c1)c1cc(F)ccc1O.
What is the InChIKey of (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?
The InChIKey is BESCWOKKNZQTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2/c19-12-5-6-15(24)13(9-12)17(25)11-8-14(20-10-11)18-22-21-16-4-2-1-3-7-23(16)18/h5-6,8-10,20,24H,1-4,7H2.
What are the key properties of (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?
(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 has a molecular weight of 340.36 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135587991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).