[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanone

C23H26FN3O2 — CID 119046124

IUPAC[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3ccc4c(c3)CCNCC4)CC2)cc1F
InChIInChI=1S/C23H26FN3O2/c1-16-2-3-20(15-21(16)24)23(29)27-12-10-26(11-13-27)22(28)19-5-4-17-6-8-25-9-7-18(17)14-19/h2-5,14-15,25H,6-13H2,1H3
InChIKeyTYAONIJEKKUQQD-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.42
Rot. Bonds2

About [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanone

[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanone (PubChem CID 119046124) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanone.

Molecular Properties

Compound Name[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanone
PubChem CID119046124
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3ccc4c(c3)CCNCC4)CC2)cc1F
InChIInChI=1S/C23H26FN3O2/c1-16-2-3-20(15-21(16)24)23(29)27-12-10-26(11-13-27)22(28)19-5-4-17-6-8-25-9-7-18(17)14-19/h2-5,14-15,25H,6-13H2,1H3
InChIKeyTYAONIJEKKUQQD-UHFFFAOYSA-N
XLogP2.42
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 55025671
ethene;1-(3-fluoro-4-methylbenzoyl)piperidin-4-one
CID 67568721
(4-fluoro-3-methylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119032534
[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-piperidin-3-ylmethanone
CID 119282090
(3-bromophenyl)-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 55878769
[3-fluoro-4-(4-fluoro-2-methylphenyl)phenyl]-piperazin-1-ylmethanone
CID 119401901
[4-(aminomethyl)phenyl]-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119282079
(3-fluoro-4-methylphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 31113066
[4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 80660633
N-(4-chlorophenyl)-4-(3-fluoro-4-methylbenzoyl)piperazine-1-carboxamide
CID 47049586
(4-aminopiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone;hydrochloride
CID 119374600
1,4-diazepan-1-yl(5,6,7,8-tetrahydronaphthalen-2-yl)methanone;hydrochloride
CID 119414334

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanone?
The IUPAC name of [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanone (CID 119046124) is [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanone.
What is the SMILES notation for [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanone?
The canonical SMILES for [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanone is Cc1ccc(C(=O)N2CCN(C(=O)c3ccc4c(c3)CCNCC4)CC2)cc1F.
What is the InChIKey of [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanone?
The InChIKey is TYAONIJEKKUQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-16-2-3-20(15-21(16)24)23(29)27-12-10-26(11-13-27)22(28)19-5-4-17-6-8-25-9-7-18(17)14-19/h2-5,14-15,25H,6-13H2,1H3.
What are the key properties of [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanone?
[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanone has a molecular weight of 395.48 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanone is sourced from PubChem (CID 119046124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).