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

C21H25ClN4O — CID 90349853

IUPAC(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]methanone
SMILESCc1cnc(N2CCC(C(=O)N3CCCCc4cc(Cl)ccc43)CC2)nc1
InChIInChI=1S/C21H25ClN4O/c1-15-13-23-21(24-14-15)25-10-7-16(8-11-25)20(27)26-9-3-2-4-17-12-18(22)5-6-19(17)26/h5-6,12-14,16H,2-4,7-11H2,1H3
InChIKeyYMEXCARTJCMRIT-UHFFFAOYSA-N
MW384.91 g/mol
LogP4.02
Rot. Bonds2

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

(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]methanone (PubChem CID 90349853) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]methanone
PubChem CID90349853
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]methanone
SMILESCc1cnc(N2CCC(C(=O)N3CCCCc4cc(Cl)ccc43)CC2)nc1
InChIInChI=1S/C21H25ClN4O/c1-15-13-23-21(24-14-15)25-10-7-16(8-11-25)20(27)26-9-3-2-4-17-12-18(22)5-6-19(17)26/h5-6,12-14,16H,2-4,7-11H2,1H3
InChIKeyYMEXCARTJCMRIT-UHFFFAOYSA-N
XLogP4.02
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.02
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-methylpyrimidin-2-yl)piperidin-4-yl]methanone?
The IUPAC name of (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]methanone (CID 90349853) is (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-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-methylpyrimidin-2-yl)piperidin-4-yl]methanone?
The canonical SMILES for (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]methanone is Cc1cnc(N2CCC(C(=O)N3CCCCc4cc(Cl)ccc43)CC2)nc1.
What is the InChIKey of (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]methanone?
The InChIKey is YMEXCARTJCMRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O/c1-15-13-23-21(24-14-15)25-10-7-16(8-11-25)20(27)26-9-3-2-4-17-12-18(22)5-6-19(17)26/h5-6,12-14,16H,2-4,7-11H2,1H3.
What are the key properties of (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]methanone?
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]methanone has a molecular weight of 384.91 g/mol, XLogP of 4.02, 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-methylpyrimidin-2-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 90349853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).