(2-fluoro-5-hydroxyphenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone

C21H20FN3O2 — CID 154564620

IUPAC(2-fluoro-5-hydroxyphenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
SMILESCn1nc(-c2ccccc2)c2c1CCN(C(=O)c1cc(O)ccc1F)CC2
InChIInChI=1S/C21H20FN3O2/c1-24-19-10-12-25(21(27)17-13-15(26)7-8-18(17)22)11-9-16(19)20(23-24)14-5-3-2-4-6-14/h2-8,13,26H,9-12H2,1H3
InChIKeyHTMQZTXANJGHJK-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.17
Rot. Bonds2

About (2-fluoro-5-hydroxyphenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone

(2-fluoro-5-hydroxyphenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone (PubChem CID 154564620) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is (2-fluoro-5-hydroxyphenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone.

Molecular Properties

Compound Name(2-fluoro-5-hydroxyphenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
PubChem CID154564620
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name(2-fluoro-5-hydroxyphenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
SMILESCn1nc(-c2ccccc2)c2c1CCN(C(=O)c1cc(O)ccc1F)CC2
InChIInChI=1S/C21H20FN3O2/c1-24-19-10-12-25(21(27)17-13-15(26)7-8-18(17)22)11-9-16(19)20(23-24)14-5-3-2-4-6-14/h2-8,13,26H,9-12H2,1H3
InChIKeyHTMQZTXANJGHJK-UHFFFAOYSA-N
XLogP3.17
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-hydroxyphenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone?
The IUPAC name of (2-fluoro-5-hydroxyphenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone (CID 154564620) is (2-fluoro-5-hydroxyphenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone.
What is the SMILES notation for (2-fluoro-5-hydroxyphenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone?
The canonical SMILES for (2-fluoro-5-hydroxyphenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone is Cn1nc(-c2ccccc2)c2c1CCN(C(=O)c1cc(O)ccc1F)CC2.
What is the InChIKey of (2-fluoro-5-hydroxyphenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone?
The InChIKey is HTMQZTXANJGHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2/c1-24-19-10-12-25(21(27)17-13-15(26)7-8-18(17)22)11-9-16(19)20(23-24)14-5-3-2-4-6-14/h2-8,13,26H,9-12H2,1H3.
What are the key properties of (2-fluoro-5-hydroxyphenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone?
(2-fluoro-5-hydroxyphenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone has a molecular weight of 365.41 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-hydroxyphenyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone is sourced from PubChem (CID 154564620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).