6-[4-methyl-3-(6-naphthalen-2-yl-4,5-dihydro-3H-azepin-2-yl)piperazin-1-yl]hexan-3-one

C27H35N3O — CID 142382873

IUPAC6-[4-methyl-3-(6-naphthalen-2-yl-4,5-dihydro-3H-azepin-2-yl)piperazin-1-yl]hexan-3-one
SMILESCCC(=O)CCCN1CCN(C)C(C2=NC=C(c3ccc4ccccc4c3)CCC2)C1
InChIInChI=1S/C27H35N3O/c1-3-25(31)11-7-15-30-17-16-29(2)27(20-30)26-12-6-10-24(19-28-26)23-14-13-21-8-4-5-9-22(21)18-23/h4-5,8-9,13-14,18-19,27H,3,6-7,10-12,15-17,20H2,1-2H3
InChIKeyONXVWPLVJLYRGW-UHFFFAOYSA-N
MW417.60 g/mol
LogP5.18
Rot. Bonds7

About 6-[4-methyl-3-(6-naphthalen-2-yl-4,5-dihydro-3H-azepin-2-yl)piperazin-1-yl]hexan-3-one

6-[4-methyl-3-(6-naphthalen-2-yl-4,5-dihydro-3H-azepin-2-yl)piperazin-1-yl]hexan-3-one (PubChem CID 142382873) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is 6-[4-methyl-3-(6-naphthalen-2-yl-4,5-dihydro-3H-azepin-2-yl)piperazin-1-yl]hexan-3-one.

Molecular Properties

Compound Name6-[4-methyl-3-(6-naphthalen-2-yl-4,5-dihydro-3H-azepin-2-yl)piperazin-1-yl]hexan-3-one
PubChem CID142382873
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC Name6-[4-methyl-3-(6-naphthalen-2-yl-4,5-dihydro-3H-azepin-2-yl)piperazin-1-yl]hexan-3-one
SMILESCCC(=O)CCCN1CCN(C)C(C2=NC=C(c3ccc4ccccc4c3)CCC2)C1
InChIInChI=1S/C27H35N3O/c1-3-25(31)11-7-15-30-17-16-29(2)27(20-30)26-12-6-10-24(19-28-26)23-14-13-21-8-4-5-9-22(21)18-23/h4-5,8-9,13-14,18-19,27H,3,6-7,10-12,15-17,20H2,1-2H3
InChIKeyONXVWPLVJLYRGW-UHFFFAOYSA-N
XLogP5.18
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-methyl-3-(6-naphthalen-2-yl-4,5-dihydro-3H-azepin-2-yl)piperazin-1-yl]hexan-3-one?
The IUPAC name of 6-[4-methyl-3-(6-naphthalen-2-yl-4,5-dihydro-3H-azepin-2-yl)piperazin-1-yl]hexan-3-one (CID 142382873) is 6-[4-methyl-3-(6-naphthalen-2-yl-4,5-dihydro-3H-azepin-2-yl)piperazin-1-yl]hexan-3-one.
What is the SMILES notation for 6-[4-methyl-3-(6-naphthalen-2-yl-4,5-dihydro-3H-azepin-2-yl)piperazin-1-yl]hexan-3-one?
The canonical SMILES for 6-[4-methyl-3-(6-naphthalen-2-yl-4,5-dihydro-3H-azepin-2-yl)piperazin-1-yl]hexan-3-one is CCC(=O)CCCN1CCN(C)C(C2=NC=C(c3ccc4ccccc4c3)CCC2)C1.
What is the InChIKey of 6-[4-methyl-3-(6-naphthalen-2-yl-4,5-dihydro-3H-azepin-2-yl)piperazin-1-yl]hexan-3-one?
The InChIKey is ONXVWPLVJLYRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O/c1-3-25(31)11-7-15-30-17-16-29(2)27(20-30)26-12-6-10-24(19-28-26)23-14-13-21-8-4-5-9-22(21)18-23/h4-5,8-9,13-14,18-19,27H,3,6-7,10-12,15-17,20H2,1-2H3.
What are the key properties of 6-[4-methyl-3-(6-naphthalen-2-yl-4,5-dihydro-3H-azepin-2-yl)piperazin-1-yl]hexan-3-one?
6-[4-methyl-3-(6-naphthalen-2-yl-4,5-dihydro-3H-azepin-2-yl)piperazin-1-yl]hexan-3-one has a molecular weight of 417.60 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-methyl-3-(6-naphthalen-2-yl-4,5-dihydro-3H-azepin-2-yl)piperazin-1-yl]hexan-3-one is sourced from PubChem (CID 142382873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).