(7-fluoroisoquinolin-3-yl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

C22H21F2N3O — CID 167888543

IUPAC(7-fluoroisoquinolin-3-yl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc2ccc(F)cc2cn1)N1CCCN(Cc2ccccc2F)CC1
InChIInChI=1S/C22H21F2N3O/c23-19-7-6-16-13-21(25-14-18(16)12-19)22(28)27-9-3-8-26(10-11-27)15-17-4-1-2-5-20(17)24/h1-2,4-7,12-14H,3,8-11,15H2
InChIKeyHGRUCCNHSXEKHD-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.86
Rot. Bonds3

About (7-fluoroisoquinolin-3-yl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

(7-fluoroisoquinolin-3-yl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 167888543) has the molecular formula C22H21F2N3O and a molecular weight of 381.43 g/mol. Its IUPAC name is (7-fluoroisoquinolin-3-yl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(7-fluoroisoquinolin-3-yl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID167888543
Molecular FormulaC22H21F2N3O
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(7-fluoroisoquinolin-3-yl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc2ccc(F)cc2cn1)N1CCCN(Cc2ccccc2F)CC1
InChIInChI=1S/C22H21F2N3O/c23-19-7-6-16-13-21(25-14-18(16)12-19)22(28)27-9-3-8-26(10-11-27)15-17-4-1-2-5-20(17)24/h1-2,4-7,12-14H,3,8-11,15H2
InChIKeyHGRUCCNHSXEKHD-UHFFFAOYSA-N
XLogP3.86
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-fluoroisoquinolin-3-yl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (7-fluoroisoquinolin-3-yl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 167888543) is (7-fluoroisoquinolin-3-yl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (7-fluoroisoquinolin-3-yl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (7-fluoroisoquinolin-3-yl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone is O=C(c1cc2ccc(F)cc2cn1)N1CCCN(Cc2ccccc2F)CC1.
What is the InChIKey of (7-fluoroisoquinolin-3-yl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is HGRUCCNHSXEKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O/c23-19-7-6-16-13-21(25-14-18(16)12-19)22(28)27-9-3-8-26(10-11-27)15-17-4-1-2-5-20(17)24/h1-2,4-7,12-14H,3,8-11,15H2.
What are the key properties of (7-fluoroisoquinolin-3-yl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
(7-fluoroisoquinolin-3-yl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 381.43 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoroisoquinolin-3-yl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 167888543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).