(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-fluoro-4-methylpyrimidin-2-yl)piperidin-4-yl]methanone

C21H24ClFN4O — CID 90350079

IUPAC(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-fluoro-4-methylpyrimidin-2-yl)piperidin-4-yl]methanone
SMILESCc1nc(N2CCC(C(=O)N3CCCCc4cc(Cl)ccc43)CC2)ncc1F
InChIInChI=1S/C21H24ClFN4O/c1-14-18(23)13-24-21(25-14)26-10-7-15(8-11-26)20(28)27-9-3-2-4-16-12-17(22)5-6-19(16)27/h5-6,12-13,15H,2-4,7-11H2,1H3
InChIKeyYPGWCPIEMBVIIB-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.16
Rot. Bonds2

About (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-fluoro-4-methylpyrimidin-2-yl)piperidin-4-yl]methanone

(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-fluoro-4-methylpyrimidin-2-yl)piperidin-4-yl]methanone (PubChem CID 90350079) has the molecular formula C21H24ClFN4O and a molecular weight of 402.90 g/mol. Its IUPAC name is (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-fluoro-4-methylpyrimidin-2-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-fluoro-4-methylpyrimidin-2-yl)piperidin-4-yl]methanone
PubChem CID90350079
Molecular FormulaC21H24ClFN4O
Molecular Weight402.90 g/mol
Exact Mass402.16
IUPAC Name(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-fluoro-4-methylpyrimidin-2-yl)piperidin-4-yl]methanone
SMILESCc1nc(N2CCC(C(=O)N3CCCCc4cc(Cl)ccc43)CC2)ncc1F
InChIInChI=1S/C21H24ClFN4O/c1-14-18(23)13-24-21(25-14)26-10-7-15(8-11-26)20(28)27-9-3-2-4-16-12-17(22)5-6-19(16)27/h5-6,12-13,15H,2-4,7-11H2,1H3
InChIKeyYPGWCPIEMBVIIB-UHFFFAOYSA-N
XLogP4.16
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-fluoro-4-methylpyrimidin-2-yl)piperidin-4-yl]methanone?
The IUPAC name of (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-fluoro-4-methylpyrimidin-2-yl)piperidin-4-yl]methanone (CID 90350079) is (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-fluoro-4-methylpyrimidin-2-yl)piperidin-4-yl]methanone.
What is the SMILES notation for (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-fluoro-4-methylpyrimidin-2-yl)piperidin-4-yl]methanone?
The canonical SMILES for (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-fluoro-4-methylpyrimidin-2-yl)piperidin-4-yl]methanone is Cc1nc(N2CCC(C(=O)N3CCCCc4cc(Cl)ccc43)CC2)ncc1F.
What is the InChIKey of (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-fluoro-4-methylpyrimidin-2-yl)piperidin-4-yl]methanone?
The InChIKey is YPGWCPIEMBVIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O/c1-14-18(23)13-24-21(25-14)26-10-7-15(8-11-26)20(28)27-9-3-2-4-16-12-17(22)5-6-19(16)27/h5-6,12-13,15H,2-4,7-11H2,1H3.
What are the key properties of (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-fluoro-4-methylpyrimidin-2-yl)piperidin-4-yl]methanone?
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-fluoro-4-methylpyrimidin-2-yl)piperidin-4-yl]methanone has a molecular weight of 402.90 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-fluoro-4-methylpyrimidin-2-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 90350079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).